CID 43420875

1-[(4-chlorophenyl)methyl]-3,5-dimethyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C13H13ClN2O2
SMILES
CC1=C(C(=NN1CC2=CC=C(C=C2)Cl)C)C(=O)O
InChI
InChI=1S/C13H13ClN2O2/c1-8-12(13(17)18)9(2)16(15-8)7-10-3-5-11(14)6-4-10/h3-6H,7H2,1-2H3,(H,17,18)
InChIKey
FCIMHJZZFLTNTL-UHFFFAOYSA-N
Compound name
1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.06656 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.07384 157.9
[M+Na]+ 287.05578 172.0
[M+NH4]+ 282.10038 165.1
[M+K]+ 303.02972 167.4
[M-H]- 263.05928 159.7
[M+Na-2H]- 285.04123 164.2
[M]+ 264.06601 160.6
[M]- 264.06711 160.6
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.