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

15
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 156.9
[M+Na]+ 287.05578 166.5
[M-H]- 263.05928 160.3
[M+NH4]+ 282.10038 173.0
[M+K]+ 303.02972 161.6
[M+H-H2O]+ 247.06382 149.7
[M+HCOO]- 309.06476 172.2
[M+CH3COO]- 323.08041 193.9
[M+Na-2H]- 285.04123 157.5
[M]+ 264.06601 159.7
[M]- 264.06711 159.7
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