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Acetonitrile, 2-Amino-, Sulfate (2:1)
CAS: 5466-22-8 | C2H6N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5466-22-8
Molecular Formula:
C2H6N2O4S
Molecular Mass:
154.15 g/mol
Names and Synonyms:
Acetonitrile, 2-Amino-, Sulfate (2:1)
Acetonitrile, 2-amino-, sulfate (2:1)
Acetonitrile, amino-, sulfate (2:1)
Glycinonitrile sulfate (2:1)
Aminoacetonitrile sulfate
Identifiers:
SMILES:
N#CCN.O=S(=O)(O)O
InChI:
InChI=1S/C2H4N2.H2O4S/c3-1-2-4;1-5(2,3)4/h1,3H2;(H2,1,2,3,4)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.15 g/mol | CAS Common Chemistry |
| 154.147 g/mol | RDKit | |
| 154.004827672 g/mol | RDKit | |
| Canonical SMILES | N#CCN.O=S(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C2H4N2.H2O4S/c3-1-2-4;1-5(2,3)4/h1,3H2;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=GTGIXCPOLMWQTC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acetonitrile, 2-amino-, sulfate (2:1) | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 124.41 Ų | RDKit |
| LogP | -1.1841199999999992 | RDKit |
| Molar Refractivity | 28.8448 | RDKit |
