CID 109029

60875-16-3

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

5
References

415
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

literature stripe

Patent stripe

patents stripe