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]+ 246.08733 152.7
[M+Na]+ 268.06927 160.4
[M-H]- 244.07277 156.3
[M+NH4]+ 263.11387 168.0
[M+K]+ 284.04321 157.5
[M+H-H2O]+ 228.07731 144.5
[M+HCOO]- 290.07825 174.6
[M+CH3COO]- 304.09390 191.7
[M+Na-2H]- 266.05472 155.7
[M]+ 245.07950 152.7
[M]- 245.08060 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.