CID 53433078

1-(4-chlorobenzyl)-3-phenyl-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C17H13ClN2O2
SMILES
C1=CC=C(C=C1)C2=NN(C(=C2)C(=O)O)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H13ClN2O2/c18-14-8-6-12(7-9-14)11-20-16(17(21)22)10-15(19-20)13-4-2-1-3-5-13/h1-10H,11H2,(H,21,22)
InChIKey
XYVZCWIBFHZVES-UHFFFAOYSA-N
Compound name
2-[(4-chlorophenyl)methyl]-5-phenylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.06656 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.07384 170.9
[M+Na]+ 335.05578 186.9
[M+NH4]+ 330.10038 178.7
[M+K]+ 351.02972 180.6
[M-H]- 311.05928 175.5
[M+Na-2H]- 333.04123 180.6
[M]+ 312.06601 174.8
[M]- 312.06711 174.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.