CID 2608650

2-({[(3-cyanophenyl)carbamoyl]methyl}sulfanyl)benzoic acid

Structural Information

Molecular Formula
C16H12N2O3S
SMILES
C1=CC=C(C(=C1)C(=O)O)SCC(=O)NC2=CC=CC(=C2)C#N
InChI
InChI=1S/C16H12N2O3S/c17-9-11-4-3-5-12(8-11)18-15(19)10-22-14-7-2-1-6-13(14)16(20)21/h1-8H,10H2,(H,18,19)(H,20,21)
InChIKey
VJDITWKEMWCZTC-UHFFFAOYSA-N
Compound name
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.05685 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.064126 180.5
[M+Na]+ 335.046068 189.0
[M-H]- 311.049574 185.0
[M+NH4]+ 330.090673 192.7
[M+K]+ 351.020008 183.4
[M+H-H2O]+ 295.054110 166.5
[M+HCOO]- 357.055051 193.9
[M+CH3COO]- 371.070701 213.2
[M+Na-2H]- 333.031516 180.3
[M]+ 312.05630142 176.6
[M]- 312.05739858 176.6
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.