CID 727174

3-{[(1-methyl-1h-pyrazol-3-yl)carbonyl]amino}benzoic acid

Structural Information

Molecular Formula
C12H11N3O3
SMILES
CN1C=CC(=N1)C(=O)NC2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C12H11N3O3/c1-15-6-5-10(14-15)11(16)13-9-4-2-3-8(7-9)12(17)18/h2-7H,1H3,(H,13,16)(H,17,18)
InChIKey
CGFLTCVMZJDNKM-UHFFFAOYSA-N
Compound name
3-[(1-methylpyrazole-3-carbonyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.08005 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.087326 152.7
[M+Na]+ 268.069268 160.4
[M-H]- 244.072774 156.3
[M+NH4]+ 263.113873 168.0
[M+K]+ 284.043208 157.5
[M+H-H2O]+ 228.077310 144.5
[M+HCOO]- 290.078251 174.6
[M+CH3COO]- 304.093901 191.7
[M+Na-2H]- 266.054716 155.7
[M]+ 245.07950142 152.7
[M]- 245.08059858 152.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.