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

2
Patents

269.05106 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.058336 167.8
[M+Na]+ 292.040278 178.1
[M-H]- 268.043784 172.8
[M+NH4]+ 287.084883 182.4
[M+K]+ 308.014218 171.9
[M+H-H2O]+ 252.048320 154.6
[M+HCOO]- 314.049261 181.5
[M+CH3COO]- 328.064911 204.6
[M+Na-2H]- 290.025726 168.7
[M]+ 269.05051142 164.5
[M]- 269.05160858 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