CID 68190

Sodium beta-sulfopropionitrile

Structural Information

Molecular Formula
C3H5NO3S
SMILES
C(CS(=O)(=O)O)C#N
InChI
InChI=1S/C3H5NO3S/c4-2-1-3-8(5,6)7/h1,3H2,(H,5,6,7)
InChIKey
IEDUQDJAJCRCHF-UHFFFAOYSA-N
Compound name
2-cyanoethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

116
Patents

134.99901 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.00629 128.7
[M+Na]+ 157.98823 139.0
[M-H]- 133.99173 129.6
[M+NH4]+ 153.03283 148.4
[M+K]+ 173.96217 138.7
[M+H-H2O]+ 117.99627 118.3
[M+HCOO]- 179.99721 143.0
[M+CH3COO]- 194.01286 179.0
[M+Na-2H]- 155.97368 133.5
[M]+ 134.99846 126.3
[M]- 134.99956 126.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe