CID 7154

2'-methylacetoacetanilide

Structural Information

Molecular Formula

C₁₁H₁₃NO₂

SMILES

CC1=CC=CC=C1NC(=O)CC(=O)C

InChI

InChI=1S/C11H13NO2/c1-8-5-3-4-6-10(8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14)

InChIKey

TVZIWRMELPWPPR-UHFFFAOYSA-N

Compound name

N-(2-methylphenyl)-3-oxobutanamide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 968
Patents: 191.09464 Da
Monoisotopic Mass: 1.3
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]+	192.10192	142.5
[M+Na]+	214.08386	153.6
[M+NH4]+	209.12846	150.0
[M+K]+	230.05780	148.1
[M-H]-	190.08736	144.2
[M+Na-2H]-	212.06931	148.3
[M]+	191.09409	144.3
[M]-	191.09519	144.3

Literature stripe

literature stripe

Patent stripe

patents stripe