CID 8077410

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

Structural Information

Molecular Formula
C12H11ClN2O2
SMILES
CC1=C(C(=NN1C2=CC=C(C=C2)Cl)C)C(=O)O
InChI
InChI=1S/C12H11ClN2O2/c1-7-11(12(16)17)8(2)15(14-7)10-5-3-9(13)4-6-10/h3-6H,1-2H3,(H,16,17)
InChIKey
LMIAUFPOUMFDJB-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3,5-dimethylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

250.0509 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.058176 152.4
[M+Na]+ 273.040118 163.7
[M-H]- 249.043624 156.3
[M+NH4]+ 268.084723 169.5
[M+K]+ 289.014058 158.6
[M+H-H2O]+ 233.048160 145.6
[M+HCOO]- 295.049101 169.1
[M+CH3COO]- 309.064751 191.2
[M+Na-2H]- 271.025566 154.0
[M]+ 250.05035142 155.8
[M]- 250.05144858 155.8
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