CID 31277

Thiodiglycolic acid

Structural Information

Molecular Formula
C4H6O4S
SMILES
C(C(=O)O)SCC(=O)O
InChI
InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
InChIKey
UVZICZIVKIMRNE-UHFFFAOYSA-N
Compound name
2-(carboxymethylsulfanyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

67
References

8141
Patents

149.99867 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.005946 127.8
[M+Na]+ 172.987888 134.6
[M-H]- 148.991394 125.6
[M+NH4]+ 168.032493 147.7
[M+K]+ 188.961828 133.4
[M+H-H2O]+ 132.995930 123.3
[M+HCOO]- 194.996871 142.9
[M+CH3COO]- 209.012521 167.6
[M+Na-2H]- 170.973336 129.1
[M]+ 149.99812142 129.6
[M]- 149.99921858 129.6
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