CID 222004

N-benzylhexanamide

Structural Information

Molecular Formula

C₁₃H₁₉NO

SMILES

CCCCCC(=O)NCC1=CC=CC=C1

InChI

InChI=1S/C13H19NO/c1-2-3-5-10-13(15)14-11-12-8-6-4-7-9-12/h4,6-9H,2-3,5,10-11H2,1H3,(H,14,15)

InChIKey

ODWJLEVLUVELOR-UHFFFAOYSA-N

Compound name

N-benzylhexanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 102
Patents: 205.14667 Da
Monoisotopic Mass: 3.1
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]+	206.153946	149.2
[M+Na]+	228.135888	154.1
[M-H]-	204.139394	152.1
[M+NH4]+	223.180493	167.8
[M+K]+	244.109828	151.6
[M+H-H2O]+	188.143930	142.5
[M+HCOO]-	250.144871	172.9
[M+CH3COO]-	264.160521	189.6
[M+Na-2H]-	226.121336	154.3
[M]+	205.14612142	149.8
[M]-	205.14721858	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe