CID 97922

Butanedioic acid, [(carboxymethyl)thio]-

Structural Information

Molecular Formula
C6H8O6S
SMILES
C(C(C(=O)O)SCC(=O)O)C(=O)O
InChI
InChI=1S/C6H8O6S/c7-4(8)1-3(6(11)12)13-2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKey
JPHVSDWIWBDHOC-UHFFFAOYSA-N
Compound name
2-(carboxymethylsulfanyl)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

216
Patents

208.00417 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.011446 141.5
[M+Na]+ 230.993388 146.3
[M-H]- 206.996894 137.3
[M+NH4]+ 226.037993 157.7
[M+K]+ 246.967328 145.1
[M+H-H2O]+ 191.001430 136.5
[M+HCOO]- 253.002371 153.0
[M+CH3COO]- 267.018021 176.6
[M+Na-2H]- 228.978836 139.4
[M]+ 208.00362142 143.0
[M]- 208.00471858 143.0
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