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]+ 267.053076 155.0
[M+Na]+ 289.035018 166.1
[M-H]- 265.038524 159.0
[M+NH4]+ 284.079623 171.3
[M+K]+ 305.008958 161.6
[M+H-H2O]+ 249.043060 148.0
[M+HCOO]- 311.044001 171.9
[M+CH3COO]- 325.059651 193.3
[M+Na-2H]- 287.020466 156.7
[M]+ 266.04525142 159.9
[M]- 266.04634858 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.