CID 3019014

81761-20-8

Structural Information

Molecular Formula

C₁₃H₁₇NO₂

SMILES

CCC1=CC=CC(=C1NC(=O)CC(=O)C)C

InChI

InChI=1S/C13H17NO2/c1-4-11-7-5-6-9(2)13(11)14-12(16)8-10(3)15/h5-7H,4,8H2,1-3H3,(H,14,16)

InChIKey

TXIFNAIHABCDSX-UHFFFAOYSA-N

Compound name

N-(2-ethyl-6-methylphenyl)-3-oxobutanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 219.12593 Da
Monoisotopic Mass: 1.8
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]+	220.133206	150.1
[M+Na]+	242.115148	156.9
[M-H]-	218.118654	153.9
[M+NH4]+	237.159753	168.6
[M+K]+	258.089088	154.8
[M+H-H2O]+	202.123190	143.8
[M+HCOO]-	264.124131	173.2
[M+CH3COO]-	278.139781	193.9
[M+Na-2H]-	240.100596	152.6
[M]+	219.12538142	151.6
[M]-	219.12647858	151.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe