CID 65780

Butoctamide

Structural Information

Molecular Formula

C₁₂H₂₅NO₂

SMILES

CCCCC(CC)CNC(=O)CC(C)O

InChI

InChI=1S/C12H25NO2/c1-4-6-7-11(5-2)9-13-12(15)8-10(3)14/h10-11,14H,4-9H2,1-3H3,(H,13,15)

InChIKey

WTBQLHRVRKXSPX-UHFFFAOYSA-N

Compound name

N-(2-ethylhexyl)-3-hydroxybutanamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 521
Patents: 215.18852 Da
Monoisotopic Mass: 2.4
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]+	216.195796	157.6
[M+Na]+	238.177738	160.7
[M-H]-	214.181244	155.5
[M+NH4]+	233.222343	175.2
[M+K]+	254.151678	159.7
[M+H-H2O]+	198.185780	151.8
[M+HCOO]-	260.186721	176.6
[M+CH3COO]-	274.202371	192.4
[M+Na-2H]-	236.163186	157.2
[M]+	215.18797142	158.5
[M]-	215.18906858	158.5

Literature stripe

literature stripe

Patent stripe

patents stripe