CID 2452319

733031-16-8

Structural Information

Molecular Formula
C13H12N2O4S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)NCC2=CN=CC=C2)C(=O)O
InChI
InChI=1S/C13H12N2O4S/c16-13(17)11-4-1-5-12(7-11)20(18,19)15-9-10-3-2-6-14-8-10/h1-8,15H,9H2,(H,16,17)
InChIKey
NWCVQSMJDGOZBY-UHFFFAOYSA-N
Compound name
3-(pyridin-3-ylmethylsulfamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.0518 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.05908 162.4
[M+Na]+ 315.04102 173.7
[M+NH4]+ 310.08562 168.3
[M+K]+ 331.01496 167.3
[M-H]- 291.04452 164.0
[M+Na-2H]- 313.02647 169.6
[M]+ 292.05125 164.7
[M]- 292.05235 164.7
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.