CID 9167391

5-oxo-1-phenyl-2,5-dihydro-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C10H8N2O3
SMILES
C1=CC=C(C=C1)N2C(=O)C=C(N2)C(=O)O
InChI
InChI=1S/C10H8N2O3/c13-9-6-8(10(14)15)11-12(9)7-4-2-1-3-5-7/h1-6,11H,(H,14,15)
InChIKey
SIVDWYOIVRKZPG-UHFFFAOYSA-N
Compound name
3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

448
Patents

204.0535 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.060776 140.5
[M+Na]+ 227.042718 149.8
[M-H]- 203.046224 142.9
[M+NH4]+ 222.087323 157.1
[M+K]+ 243.016658 145.9
[M+H-H2O]+ 187.050760 133.2
[M+HCOO]- 249.051701 161.4
[M+CH3COO]- 263.067351 178.0
[M+Na-2H]- 225.028166 144.6
[M]+ 204.05295142 139.3
[M]- 204.05404858 139.3
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