CID 1512679

188975-88-4

Structural Information

Molecular Formula

C₁₁H₁₉NO₃

SMILES

CC(C)(C)OC(=O)N1CCCC(=O)CC1

InChI

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

InChIKey

PMLBUVZPRKXMOX-UHFFFAOYSA-N

Compound name

tert-butyl 4-oxoazepane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1218
Patents: 213.13649 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]+	214.14377	142.0
[M+Na]+	236.12571	145.6
[M-H]-	212.12921	144.8
[M+NH4]+	231.17031	158.3
[M+K]+	252.09965	149.8
[M+H-H2O]+	196.13375	136.3
[M+HCOO]-	258.13469	158.4
[M+CH3COO]-	272.15034	187.2
[M+Na-2H]-	234.11116	145.4
[M]+	213.13594	137.9
[M]-	213.13704	137.9

Literature stripe

literature stripe

Patent stripe

patents stripe