CID 2754067

59227-88-2

Structural Information

Molecular Formula

C₁₄H₂₇NO

SMILES

CCCCCCCCN1CCCCCC1=O

InChI

InChI=1S/C14H27NO/c1-2-3-4-5-6-9-12-15-13-10-7-8-11-14(15)16/h2-13H2,1H3

InChIKey

VKAMZEDHHWTTNZ-UHFFFAOYSA-N

Compound name

1-octylazepan-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 690
Patents: 225.20926 Da
Monoisotopic Mass: 3.7
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]+	226.21654	151.4
[M+Na]+	248.19848	153.0
[M-H]-	224.20198	153.0
[M+NH4]+	243.24308	167.0
[M+K]+	264.17242	154.8
[M+H-H2O]+	208.20652	144.4
[M+HCOO]-	270.20746	168.4
[M+CH3COO]-	284.22311	193.7
[M+Na-2H]-	246.18393	153.3
[M]+	225.20871	147.3
[M]-	225.20981	147.3

Literature stripe

literature stripe

Patent stripe

patents stripe