CID 121025

3-phenyl-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C10H8N2O2
SMILES
C1=CC=C(C=C1)C2=NNC(=C2)C(=O)O
InChI
InChI=1S/C10H8N2O2/c13-10(14)9-6-8(11-12-9)7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)
InChIKey
QBPUOAJBMXXBNU-UHFFFAOYSA-N
Compound name
3-phenyl-1H-pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

496
Patents

188.05858 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.065856 138.3
[M+Na]+ 211.047798 146.5
[M-H]- 187.051304 140.2
[M+NH4]+ 206.092403 155.3
[M+K]+ 227.021738 142.7
[M+H-H2O]+ 171.055840 130.8
[M+HCOO]- 233.056781 158.8
[M+CH3COO]- 247.072431 175.4
[M+Na-2H]- 209.033246 143.1
[M]+ 188.05803142 136.0
[M]- 188.05912858 136.0
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