CID 115015

S-sulfocysteine

Structural Information

Molecular Formula
C3H7NO5S2
SMILES
C([C@@H](C(=O)O)N)SS(=O)(=O)O
InChI
InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
InChIKey
NOKPBJYHPHHWAN-REOHCLBHSA-N
Compound name
(2R)-2-amino-3-sulfosulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

96
References

1038
Patents

200.97656 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.98384 137.5
[M+Na]+ 223.96578 143.2
[M-H]- 199.96928 133.9
[M+NH4]+ 219.01038 154.1
[M+K]+ 239.93972 139.9
[M+H-H2O]+ 183.97382 132.2
[M+HCOO]- 245.97476 145.9
[M+CH3COO]- 259.99041 175.9
[M+Na-2H]- 221.95123 137.8
[M]+ 200.97601 137.6
[M]- 200.97711 137.6
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