CID 8078898

1-(4-chlorophenyl)-5-(propan-2-yl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C13H13ClN2O2
SMILES
CC(C)C1=C(C=NN1C2=CC=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C13H13ClN2O2/c1-8(2)12-11(13(17)18)7-15-16(12)10-5-3-9(14)4-6-10/h3-8H,1-2H3,(H,17,18)
InChIKey
WZXHVMZFVCBILW-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

264.06656 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.07384 157.6
[M+Na]+ 287.05578 171.0
[M+NH4]+ 282.10038 164.7
[M+K]+ 303.02972 167.0
[M-H]- 263.05928 159.1
[M+Na-2H]- 285.04123 163.8
[M]+ 264.06601 160.1
[M]- 264.06711 160.1
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

patents stripe