CID 5073848

2-(p-toluoyl)acetanilide

Structural Information

Molecular Formula

C₁₆H₁₅NO₂

SMILES

CC1=CC=C(C=C1)C(=O)CC(=O)NC2=CC=CC=C2

InChI

InChI=1S/C16H15NO2/c1-12-7-9-13(10-8-12)15(18)11-16(19)17-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,17,19)

InChIKey

QPPRFURUNQQCOY-UHFFFAOYSA-N

Compound name

3-(4-methylphenyl)-3-oxo-N-phenylpropanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 253.11028 Da
Monoisotopic Mass: 3.5
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]+	254.117556	158.0
[M+Na]+	276.099498	163.7
[M-H]-	252.103004	164.5
[M+NH4]+	271.144103	174.2
[M+K]+	292.073438	160.2
[M+H-H2O]+	236.107540	150.1
[M+HCOO]-	298.108481	181.5
[M+CH3COO]-	312.124131	197.5
[M+Na-2H]-	274.084946	162.2
[M]+	253.10973142	157.5
[M]-	253.11082858	157.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe