CID 67016

2-(2-chloro-6-methylphenyl)-2,4-dihydro-5-methyl-3h-pyrazol-3-one

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

2
Annotation Hits: 0
References: 73
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]+	223.063256	146.5
[M+Na]+	245.045198	158.1
[M-H]-	221.048704	151.3
[M+NH4]+	240.089803	165.4
[M+K]+	261.019138	153.1
[M+H-H2O]+	205.053240	139.4
[M+HCOO]-	267.054181	164.2
[M+CH3COO]-	281.069831	188.1
[M+Na-2H]-	243.030646	149.1
[M]+	222.05543142	149.0
[M]-	222.05652858	149.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe