CID 12096459

Ethyl azepane-4-carboxylate hydrochloride

Structural Information

Molecular Formula

C₉H₁₇NO₂

SMILES

CCOC(=O)C1CCCNCC1

InChI

InChI=1S/C9H17NO2/c1-2-12-9(11)8-4-3-6-10-7-5-8/h8,10H,2-7H2,1H3

InChIKey

AFOQFPZDCLCIBL-UHFFFAOYSA-N

Compound name

ethyl azepane-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 57
Patents: 171.12593 Da
Monoisotopic Mass: 0.9
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]+	172.133206	134.0
[M+Na]+	194.115148	136.1
[M-H]-	170.118654	134.9
[M+NH4]+	189.159753	150.6
[M+K]+	210.089088	139.4
[M+H-H2O]+	154.123190	127.8
[M+HCOO]-	216.124131	150.5
[M+CH3COO]-	230.139781	177.9
[M+Na-2H]-	192.100596	137.5
[M]+	171.12538142	126.8
[M]-	171.12647858	126.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe