CID 767610

60297-63-4

Structural Information

Molecular Formula
C11H10N2O3
SMILES
CC1=NN(C(=O)C1)C2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C11H10N2O3/c1-7-5-10(14)13(12-7)9-4-2-3-8(6-9)11(15)16/h2-4,6H,5H2,1H3,(H,15,16)
InChIKey
ZAHMVJOIEBCBPB-UHFFFAOYSA-N
Compound name
3-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
Patents

218.06914 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.076416 145.2
[M+Na]+ 241.058358 154.5
[M-H]- 217.061864 148.8
[M+NH4]+ 236.102963 162.2
[M+K]+ 257.032298 151.5
[M+H-H2O]+ 201.066400 137.8
[M+HCOO]- 263.067341 165.9
[M+CH3COO]- 277.082991 184.9
[M+Na-2H]- 239.043806 147.6
[M]+ 218.06859142 145.2
[M]- 218.06968858 145.2
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

patents stripe