CID 2432646

100961-52-2

Structural Information

Molecular Formula
C15H11NO2S
SMILES
C1=CC=C(C(=C1)C(=O)O)SCC2=CC=C(C=C2)C#N
InChI
InChI=1S/C15H11NO2S/c16-9-11-5-7-12(8-6-11)10-19-14-4-2-1-3-13(14)15(17)18/h1-8H,10H2,(H,17,18)
InChIKey
NCFIAZPXLCPUKJ-UHFFFAOYSA-N
Compound name
2-[(4-cyanophenyl)methylsulfanyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.05106 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.05834 156.3
[M+Na]+ 292.04028 169.3
[M+NH4]+ 287.08488 161.3
[M+K]+ 308.01422 157.7
[M-H]- 268.04378 152.9
[M+Na-2H]- 290.02573 161.8
[M]+ 269.05051 156.9
[M]- 269.05161 156.9
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.