CID 8660

135-13-7

Structural Information

Molecular Formula
C9H8O4S
SMILES
C1=CC=C(C(=C1)C(=O)O)SCC(=O)O
InChI
InChI=1S/C9H8O4S/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
InChIKey
GMBZSYUPMWCDGK-UHFFFAOYSA-N
Compound name
2-(carboxymethylsulfanyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

200
Patents

212.01433 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.02161 143.5
[M+Na]+ 235.00355 153.5
[M+NH4]+ 230.04815 150.1
[M+K]+ 250.97749 147.8
[M-H]- 211.00705 143.0
[M+Na-2H]- 232.98900 147.2
[M]+ 212.01378 144.9
[M]- 212.01488 144.9
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