CID 94895

4774-58-7

Structural Information

Molecular Formula

C₁₁H₁₅NO

SMILES

CC(C)C(=O)NCC1=CC=CC=C1

InChI

InChI=1S/C11H15NO/c1-9(2)11(13)12-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,12,13)

InChIKey

QHQKYJAIOSKSFL-UHFFFAOYSA-N

Compound name

N-benzyl-2-methylpropanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 558
Patents: 177.11537 Da
Monoisotopic Mass: 2.0
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]+	178.122646	140.4
[M+Na]+	200.104588	145.9
[M-H]-	176.108094	143.8
[M+NH4]+	195.149193	160.1
[M+K]+	216.078528	144.4
[M+H-H2O]+	160.112630	134.2
[M+HCOO]-	222.113571	163.8
[M+CH3COO]-	236.129221	184.4
[M+Na-2H]-	198.090036	145.3
[M]+	177.11482142	139.7
[M]-	177.11591858	139.7

Literature stripe

literature stripe

Patent stripe

patents stripe