CID 347194

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

140
Patents

188.05858 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.06586 138.3
[M+Na]+ 211.04780 146.5
[M-H]- 187.05130 140.2
[M+NH4]+ 206.09240 155.3
[M+K]+ 227.02174 142.7
[M+H-H2O]+ 171.05584 130.8
[M+HCOO]- 233.05678 158.8
[M+CH3COO]- 247.07243 175.4
[M+Na-2H]- 209.03325 143.1
[M]+ 188.05803 136.0
[M]- 188.05913 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

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