CID 67061

119-18-6

Structural Information

Molecular Formula
C10H8N2O3
SMILES
C1C(=NN(C1=O)C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C10H8N2O3/c13-9-6-8(10(14)15)11-12(9)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)
InChIKey
IMZSHPUSPMOODC-UHFFFAOYSA-N
Compound name
5-oxo-1-phenyl-4H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

489
Patents

204.0535 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.060776 140.9
[M+Na]+ 227.042718 149.7
[M-H]- 203.046224 144.3
[M+NH4]+ 222.087323 158.1
[M+K]+ 243.016658 146.9
[M+H-H2O]+ 187.050760 133.4
[M+HCOO]- 249.051701 161.9
[M+CH3COO]- 263.067351 180.7
[M+Na-2H]- 225.028166 144.6
[M]+ 204.05295142 140.2
[M]- 204.05404858 140.2
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