CID 22686925

3-{[(2,5-dimethylphenyl)sulfanyl]methyl}benzoic acid

Structural Information

Molecular Formula
C16H16O2S
SMILES
CC1=CC(=C(C=C1)C)SCC2=CC(=CC=C2)C(=O)O
InChI
InChI=1S/C16H16O2S/c1-11-6-7-12(2)15(8-11)19-10-13-4-3-5-14(9-13)16(17)18/h3-9H,10H2,1-2H3,(H,17,18)
InChIKey
FJVBFOSGILQUML-UHFFFAOYSA-N
Compound name
3-[(2,5-dimethylphenyl)sulfanylmethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.0871 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.09438 161.5
[M+Na]+ 295.07632 175.9
[M+NH4]+ 290.12092 170.4
[M+K]+ 311.05026 166.3
[M-H]- 271.07982 166.0
[M+Na-2H]- 293.06177 169.5
[M]+ 272.08655 165.5
[M]- 272.08765 165.5
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

No patent data available for this compound.