CID 20514153

94247-40-2

Structural Information

Molecular Formula

C₁₁H₁₂ClN₃O

SMILES

CC1=CC(=C(C(=C1)Cl)N2C(=O)C=C(N2)N)C

InChI

InChI=1S/C11H12ClN3O/c1-6-3-7(2)11(8(12)4-6)15-10(16)5-9(13)14-15/h3-5,14H,13H2,1-2H3

InChIKey

OVFKTARDMBRJEG-UHFFFAOYSA-N

Compound name

5-amino-2-(2-chloro-4,6-dimethylphenyl)-1H-pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 237.0669 Da
Monoisotopic Mass: 2.4
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]+	238.074176	151.5
[M+Na]+	260.056118	163.6
[M-H]-	236.059624	155.2
[M+NH4]+	255.100723	168.9
[M+K]+	276.030058	157.1
[M+H-H2O]+	220.064160	144.7
[M+HCOO]-	282.065101	169.5
[M+CH3COO]-	296.080751	190.9
[M+Na-2H]-	258.041566	153.2
[M]+	237.06635142	152.4
[M]-	237.06744858	152.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe