CID 688144

163725-12-0

Structural Information

Molecular Formula
C14H9NO2S
SMILES
C1=CC=C(C(=C1)C#N)SC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C14H9NO2S/c15-9-10-5-1-3-7-12(10)18-13-8-4-2-6-11(13)14(16)17/h1-8H,(H,16,17)
InChIKey
FMGHXZOIAXNGOL-UHFFFAOYSA-N
Compound name
2-(2-cyanophenyl)sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

255.0354 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.04268 164.0
[M+Na]+ 278.02462 174.7
[M-H]- 254.02812 169.2
[M+NH4]+ 273.06922 179.1
[M+K]+ 293.99856 168.7
[M+H-H2O]+ 238.03266 150.9
[M+HCOO]- 300.03360 178.0
[M+CH3COO]- 314.04925 201.9
[M+Na-2H]- 276.01007 165.4
[M]+ 255.03485 160.4
[M]- 255.03595 160.4
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