CID 3543156

63271-86-3

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

194
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 132.9
[M+Na]+ 191.01372 145.1
[M+NH4]+ 186.05832 141.8
[M+K]+ 206.98766 137.5
[M-H]- 167.01722 134.7
[M+Na-2H]- 188.99917 138.9
[M]+ 168.02395 135.6
[M]- 168.02505 135.6
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