CID 108405

3-ethylhexahydro-1-methyl-2h-azepin-2-one

Structural Information

Molecular Formula

SMILES

CCC1CCCCN(C1=O)C

InChI

InChI=1S/C9H17NO/c1-3-8-6-4-5-7-10(2)9(8)11/h8H,3-7H2,1-2H3

InChIKey

TWJZVJYUCAHEGB-UHFFFAOYSA-N

Compound name

3-ethyl-1-methylazepan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 155.13101 Da
Monoisotopic Mass: 1.4
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]+	156.13829	132.0
[M+Na]+	178.12023	141.3
[M+NH4]+	173.16483	139.6
[M+K]+	194.09417	137.0
[M-H]-	154.12373	133.1
[M+Na-2H]-	176.10568	136.7
[M]+	155.13046	133.5
[M]-	155.13156	133.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe