CID 2432646

2-{[(4-cyanophenyl)methyl]sulfanyl}benzoic acid

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 167.8
[M+Na]+ 292.04028 178.1
[M-H]- 268.04378 172.8
[M+NH4]+ 287.08488 182.4
[M+K]+ 308.01422 171.9
[M+H-H2O]+ 252.04832 154.6
[M+HCOO]- 314.04926 181.5
[M+CH3COO]- 328.06491 204.6
[M+Na-2H]- 290.02573 168.7
[M]+ 269.05051 164.5
[M]- 269.05161 164.5
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

patents stripe