CID 15904

N-acetylcaprolactam

Structural Information

Molecular Formula

C₈H₁₃NO₂

SMILES

CC(=O)N1CCCCCC1=O

InChI

InChI=1S/C8H13NO2/c1-7(10)9-6-4-2-3-5-8(9)11/h2-6H2,1H3

InChIKey

QISSLHPKTCLLDL-UHFFFAOYSA-N

Compound name

1-acetylazepan-2-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 2946
Patents: 155.09464 Da
Monoisotopic Mass: 0.7
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]+	156.10192	126.6
[M+Na]+	178.08386	130.7
[M-H]-	154.08736	129.5
[M+NH4]+	173.12846	144.8
[M+K]+	194.05780	134.5
[M+H-H2O]+	138.09190	120.8
[M+HCOO]-	200.09284	145.1
[M+CH3COO]-	214.10849	177.7
[M+Na-2H]-	176.06931	130.5
[M]+	155.09409	120.5
[M]-	155.09519	120.5

Literature stripe

literature stripe

Patent stripe

patents stripe