CID 2400451

956374-18-8

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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	285.01921	159.0
[M+Na]+	307.00115	173.8
[M+NH4]+	302.04575	166.4
[M+K]+	322.97509	168.6
[M-H]-	283.00465	160.7
[M+Na-2H]-	304.98660	165.5
[M]+	284.01138	162.1
[M]-	284.01248	162.1

Literature stripe

literature stripe

Patent stripe

patents stripe