CID 56126

3-mercaptoalanine hydrogensulfate sodium salt sesquihydrate

Structural Information

Molecular Formula
C3H7NO5S2
SMILES
C(C(C(=O)OS(=O)(=O)O)N)S
InChI
InChI=1S/C3H7NO5S2/c4-2(1-10)3(5)9-11(6,7)8/h2,10H,1,4H2,(H,6,7,8)
InChIKey
UCTOFQWYSUAVDK-UHFFFAOYSA-N
Compound name
sulfo 2-amino-3-sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.97656 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.98384 137.7
[M+Na]+ 223.96578 143.9
[M-H]- 199.96928 135.6
[M+NH4]+ 219.01038 155.2
[M+K]+ 239.93972 141.5
[M+H-H2O]+ 183.97382 132.2
[M+HCOO]- 245.97476 147.5
[M+CH3COO]- 259.99041 177.6
[M+Na-2H]- 221.95123 138.4
[M]+ 200.97601 139.6
[M]- 200.97711 139.6
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

No patent data available for this compound.