CID 67016

117-23-7

Structural Information

Molecular Formula

C₁₁H₁₁ClN₂O

SMILES

CC1=NN(C(=O)C1)C2=C(C=CC=C2Cl)C

InChI

InChI=1S/C11H11ClN2O/c1-7-4-3-5-9(12)11(7)14-10(15)6-8(2)13-14/h3-5H,6H2,1-2H3

InChIKey

PEHCLPGYMNFIOV-UHFFFAOYSA-N

Compound name

2-(2-chloro-6-methylphenyl)-5-methyl-4H-pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 222.05598 Da
Monoisotopic Mass: 2.3
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]+	223.06326	146.5
[M+Na]+	245.04520	161.6
[M+NH4]+	240.08980	155.1
[M+K]+	261.01914	155.9
[M-H]-	221.04870	149.4
[M+Na-2H]-	243.03065	153.9
[M]+	222.05543	149.8
[M]-	222.05653	149.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe