CID 2393574

1-benzyl-5-chloro-3-methyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C12H11ClN2O2
SMILES
CC1=NN(C(=C1C(=O)O)Cl)CC2=CC=CC=C2
InChI
InChI=1S/C12H11ClN2O2/c1-8-10(12(16)17)11(13)15(14-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,16,17)
InChIKey
CVLDMRYLTARUHO-UHFFFAOYSA-N
Compound name
1-benzyl-5-chloro-3-methylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

250.0509 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.05818 153.4
[M+Na]+ 273.04012 167.3
[M+NH4]+ 268.08472 160.7
[M+K]+ 289.01406 162.7
[M-H]- 249.04362 155.1
[M+Na-2H]- 271.02557 160.2
[M]+ 250.05035 156.0
[M]- 250.05145 156.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.