CID 2474221

1-benzyl-3-(4-chlorophenyl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C17H13ClN2O2
SMILES
C1=CC=C(C=C1)CN2C=C(C(=N2)C3=CC=C(C=C3)Cl)C(=O)O
InChI
InChI=1S/C17H13ClN2O2/c18-14-8-6-13(7-9-14)16-15(17(21)22)11-20(19-16)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,21,22)
InChIKey
ZAKCTTNMDJMBQF-UHFFFAOYSA-N
Compound name
1-benzyl-3-(4-chlorophenyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.06656 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.07384 170.0
[M+Na]+ 335.05578 179.4
[M-H]- 311.05928 176.3
[M+NH4]+ 330.10038 183.6
[M+K]+ 351.02972 172.5
[M+H-H2O]+ 295.06382 161.0
[M+HCOO]- 357.06476 186.2
[M+CH3COO]- 371.08041 181.2
[M+Na-2H]- 333.04123 171.8
[M]+ 312.06601 172.3
[M]- 312.06711 172.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.