CID 3390511

4-mercaptophenylacetic acid

Structural Information

Molecular Formula
C8H8O2S
SMILES
C1=CC(=CC=C1CC(=O)O)S
InChI
InChI=1S/C8H8O2S/c9-8(10)5-6-1-3-7(11)4-2-6/h1-4,11H,5H2,(H,9,10)
InChIKey
ORXSLDYRYTVAPC-UHFFFAOYSA-N
Compound name
2-(4-sulfanylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

1492
Patents

168.0245 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.03178 131.6
[M+Na]+ 191.01372 140.0
[M-H]- 167.01722 134.6
[M+NH4]+ 186.05832 152.1
[M+K]+ 206.98766 137.3
[M+H-H2O]+ 151.02176 126.5
[M+HCOO]- 213.02270 149.3
[M+CH3COO]- 227.03835 174.6
[M+Na-2H]- 188.99917 134.8
[M]+ 168.02395 133.4
[M]- 168.02505 133.4
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