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

1
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 152.7
[M+Na]+ 273.04012 163.1
[M-H]- 249.04362 156.2
[M+NH4]+ 268.08472 169.5
[M+K]+ 289.01406 157.9
[M+H-H2O]+ 233.04816 145.5
[M+HCOO]- 295.04910 169.4
[M+CH3COO]- 309.06475 190.0
[M+Na-2H]- 271.02557 155.0
[M]+ 250.05035 155.7
[M]- 250.05145 155.7
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

patents stripe