CID 88379

Einecs 243-539-9

Structural Information

Molecular Formula

C₁₁H₁₂ClNO₂

SMILES

CC1=C(C=CC(=C1)NC(=O)CC(=O)C)Cl

InChI

InChI=1S/C11H12ClNO2/c1-7-5-9(3-4-10(7)12)13-11(15)6-8(2)14/h3-5H,6H2,1-2H3,(H,13,15)

InChIKey

MBHHQLOFXADMQF-UHFFFAOYSA-N

Compound name

N-(4-chloro-3-methylphenyl)-3-oxobutanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 225.05565 Da
Monoisotopic Mass: 2.5
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]+	226.06293	147.4
[M+Na]+	248.04487	159.8
[M+NH4]+	243.08947	155.2
[M+K]+	264.01881	153.6
[M-H]-	224.04837	149.2
[M+Na-2H]-	246.03032	153.2
[M]+	225.05510	149.8
[M]-	225.05620	149.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe