CID 3733644

Sodium [(carbamoylmethyl)sulfanyl]sulfonate

Structural Information

Molecular Formula
C2H5NO4S2
SMILES
C(C(=O)N)SS(=O)(=O)O
InChI
InChI=1S/C2H5NO4S2/c3-2(4)1-8-9(5,6)7/h1H2,(H2,3,4)(H,5,6,7)
InChIKey
WDTBSUHNRDDBAF-UHFFFAOYSA-N
Compound name
1-amino-1-oxo-2-sulfosulfanylethane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

170.966 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.97328 130.4
[M+Na]+ 193.95522 137.6
[M-H]- 169.95872 128.6
[M+NH4]+ 188.99982 149.2
[M+K]+ 209.92916 134.5
[M+H-H2O]+ 153.96326 125.3
[M+HCOO]- 215.96420 141.4
[M+CH3COO]- 229.97985 172.3
[M+Na-2H]- 191.94067 132.2
[M]+ 170.96545 131.2
[M]- 170.96655 131.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.