CID 3543156

2-(3-mercaptophenyl)acetic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

196
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

No literature data available for this compound.

Patent stripe

patents stripe