CID 21713

N-lauroyl caprolactam

Structural Information

Molecular Formula

C₁₈H₃₃NO₂

SMILES

CCCCCCCCCCCC(=O)N1CCCCCC1=O

InChI

InChI=1S/C18H33NO2/c1-2-3-4-5-6-7-8-9-11-14-17(20)19-16-13-10-12-15-18(19)21/h2-16H2,1H3

InChIKey

JUPACDULOVPQPZ-UHFFFAOYSA-N

Compound name

1-dodecanoylazepan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 223
Patents: 295.25113 Da
Monoisotopic Mass: 5.8
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]+	296.25841	170.4
[M+Na]+	318.24035	170.5
[M-H]-	294.24385	171.4
[M+NH4]+	313.28495	183.2
[M+K]+	334.21429	171.9
[M+H-H2O]+	278.24839	162.7
[M+HCOO]-	340.24933	185.7
[M+CH3COO]-	354.26498	206.1
[M+Na-2H]-	316.22580	169.2
[M]+	295.25058	167.8
[M]-	295.25168	167.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe