CID 119498

58010-98-3

Structural Information

Molecular Formula

C₁₂H₁₀Cl₂N₂O₂

SMILES

CC1=C(C(=O)N(N1)C)C(=O)C2=C(C=C(C=C2)Cl)Cl

InChI

InChI=1S/C12H10Cl2N2O2/c1-6-10(12(18)16(2)15-6)11(17)8-4-3-7(13)5-9(8)14/h3-5,15H,1-2H3

InChIKey

FRFLVNQIJSMVHI-UHFFFAOYSA-N

Compound name

4-(2,4-dichlorobenzoyl)-2,5-dimethyl-1H-pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 243
Patents: 284.01193 Da
Monoisotopic Mass: 3.1
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	157.6
[M+Na]+	307.00115	170.2
[M-H]-	283.00465	161.0
[M+NH4]+	302.04575	173.8
[M+K]+	322.97509	163.3
[M+H-H2O]+	267.00919	151.4
[M+HCOO]-	329.01013	169.1
[M+CH3COO]-	343.02578	196.2
[M+Na-2H]-	304.98660	157.6
[M]+	284.01138	161.6
[M]-	284.01248	161.6

Literature stripe

literature stripe

Patent stripe

patents stripe