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]+ 313.06413 180.5
[M+Na]+ 335.04607 189.0
[M-H]- 311.04957 185.0
[M+NH4]+ 330.09067 192.7
[M+K]+ 351.02001 183.4
[M+H-H2O]+ 295.05411 166.5
[M+HCOO]- 357.05505 193.9
[M+CH3COO]- 371.07070 213.2
[M+Na-2H]- 333.03152 180.3
[M]+ 312.05630 176.6
[M]- 312.05740 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.