CID 82304558

5-(2-chloro-4-methoxyphenyl)-1-methyl-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C12H11ClN2O3
SMILES
CN1C(=CC(=N1)C(=O)O)C2=C(C=C(C=C2)OC)Cl
InChI
InChI=1S/C12H11ClN2O3/c1-15-11(6-10(14-15)12(16)17)8-4-3-7(18-2)5-9(8)13/h3-6H,1-2H3,(H,16,17)
InChIKey
XCWHSEXWGBPTJB-UHFFFAOYSA-N
Compound name
5-(2-chloro-4-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.0458 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.05308 155.0
[M+Na]+ 289.03502 166.1
[M-H]- 265.03852 159.0
[M+NH4]+ 284.07962 171.3
[M+K]+ 305.00896 161.6
[M+H-H2O]+ 249.04306 148.0
[M+HCOO]- 311.04400 171.9
[M+CH3COO]- 325.05965 193.3
[M+Na-2H]- 287.02047 156.7
[M]+ 266.04525 159.9
[M]- 266.04635 159.9
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.