CID 12666086

1-carbethoxyazepan-4-one

Structural Information

Molecular Formula

C₉H₁₅NO₃

SMILES

CCOC(=O)N1CCCC(=O)CC1

InChI

InChI=1S/C9H15NO3/c1-2-13-9(12)10-6-3-4-8(11)5-7-10/h2-7H2,1H3

InChIKey

IBUMPBFHLUYONP-UHFFFAOYSA-N

Compound name

ethyl 4-oxoazepane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 137
Patents: 185.1052 Da
Monoisotopic Mass: 0.3
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]+	186.112476	134.1
[M+Na]+	208.094418	137.9
[M-H]-	184.097924	136.8
[M+NH4]+	203.139023	151.2
[M+K]+	224.068358	142.0
[M+H-H2O]+	168.102460	127.9
[M+HCOO]-	230.103401	152.5
[M+CH3COO]-	244.119051	181.9
[M+Na-2H]-	206.079866	137.5
[M]+	185.10465142	129.7
[M]-	185.10574858	129.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe