CID 22831870

870842-23-2

Structural Information

Molecular Formula

C₁₁H₁₉NO₃

SMILES

CC(C)(C)OC(=O)N1CCCCC(=O)C1

InChI

InChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-7-5-4-6-9(13)8-12/h4-8H2,1-3H3

InChIKey

HMWANNJNYUPZPN-UHFFFAOYSA-N

Compound name

tert-butyl 3-oxoazepane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 160
Patents: 213.13649 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]+	214.14377	146.9
[M+Na]+	236.12571	154.0
[M+NH4]+	231.17031	152.5
[M+K]+	252.09965	151.9
[M-H]-	212.12921	145.8
[M+Na-2H]-	234.11116	149.8
[M]+	213.13594	147.3
[M]-	213.13704	147.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe