CID 2400451

5-chloro-1-[(2-chlorophenyl)methyl]-3-methyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C12H10Cl2N2O2
SMILES
CC1=NN(C(=C1C(=O)O)Cl)CC2=CC=CC=C2Cl
InChI
InChI=1S/C12H10Cl2N2O2/c1-7-10(12(17)18)11(14)16(15-7)6-8-4-2-3-5-9(8)13/h2-5H,6H2,1H3,(H,17,18)
InChIKey
JFXMBXPVJHNYCO-UHFFFAOYSA-N
Compound name
5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

284.01193 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.01921 158.2
[M+Na]+ 307.00115 169.7
[M-H]- 283.00465 161.2
[M+NH4]+ 302.04575 174.2
[M+K]+ 322.97509 163.3
[M+H-H2O]+ 267.00919 151.7
[M+HCOO]- 329.01013 169.6
[M+CH3COO]- 343.02578 195.7
[M+Na-2H]- 304.98660 159.0
[M]+ 284.01138 162.6
[M]- 284.01248 162.6
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