CID 3706469

618102-51-5

Structural Information

Molecular Formula
C17H13ClN2O2
SMILES
CC1=CC=CC=C1N2C(=CC(=N2)C3=CC=C(C=C3)Cl)C(=O)O
InChI
InChI=1S/C17H13ClN2O2/c1-11-4-2-3-5-15(11)20-16(17(21)22)10-14(19-20)12-6-8-13(18)9-7-12/h2-10H,1H3,(H,21,22)
InChIKey
HEYIDDYFRMZWIG-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-2-(2-methylphenyl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.06656 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.07384 170.9
[M+Na]+ 335.05578 187.3
[M+NH4]+ 330.10038 178.7
[M+K]+ 351.02972 181.1
[M-H]- 311.05928 175.5
[M+Na-2H]- 333.04123 180.3
[M]+ 312.06601 174.9
[M]- 312.06711 174.9
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.