CID 4437316

51924-43-7

Structural Information

Molecular Formula

C₁₀H₁₉NO

SMILES

CCCCC1CCCCC(=O)N1

InChI

InChI=1S/C10H19NO/c1-2-3-6-9-7-4-5-8-10(12)11-9/h9H,2-8H2,1H3,(H,11,12)

InChIKey

AAIFNMVVDDVHDJ-UHFFFAOYSA-N

Compound name

7-butylazepan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 169.14667 Da
Monoisotopic Mass: 2.2
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]+	170.153946	135.0
[M+Na]+	192.135888	137.8
[M-H]-	168.139394	136.0
[M+NH4]+	187.180493	152.1
[M+K]+	208.109828	139.8
[M+H-H2O]+	152.143930	129.0
[M+HCOO]-	214.144871	151.9
[M+CH3COO]-	228.160521	179.7
[M+Na-2H]-	190.121336	138.5
[M]+	169.14612142	127.8
[M]-	169.14721858	127.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe