CID 221995

6283-13-2

Structural Information

Molecular Formula

C₁₂H₁₇NO

SMILES

CCCC(=O)NCCC1=CC=CC=C1

InChI

InChI=1S/C12H17NO/c1-2-6-12(14)13-10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H,13,14)

InChIKey

ZIOZMZMOOGVIFG-UHFFFAOYSA-N

Compound name

N-(2-phenylethyl)butanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 72
Patents: 191.13101 Da
Monoisotopic Mass: 2.3
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]+	192.13829	144.6
[M+Na]+	214.12023	149.9
[M-H]-	190.12373	147.7
[M+NH4]+	209.16483	163.8
[M+K]+	230.09417	147.6
[M+H-H2O]+	174.12827	138.1
[M+HCOO]-	236.12921	168.7
[M+CH3COO]-	250.14486	186.5
[M+Na-2H]-	212.10568	150.2
[M]+	191.13046	144.9
[M]-	191.13156	144.9

Literature stripe

literature stripe

Patent stripe

patents stripe