CID 21064050

748805-96-1

Structural Information

Molecular Formula

C₁₁H₁₉NO₃

SMILES

CC(C)(C)OC(=O)N1CCOCC(=C)C1

InChI

InChI=1S/C11H19NO3/c1-9-7-12(5-6-14-8-9)10(13)15-11(2,3)4/h1,5-8H2,2-4H3

InChIKey

UHNJPHHZWSDWHT-UHFFFAOYSA-N

Compound name

tert-butyl 6-methylidene-1,4-oxazepane-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 127
Patents: 213.13649 Da
Monoisotopic Mass: 0.8
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	149.2
[M+Na]+	236.12571	156.6
[M+NH4]+	231.17031	154.6
[M+K]+	252.09965	154.6
[M-H]-	212.12921	149.2
[M+Na-2H]-	234.11116	151.5
[M]+	213.13594	150.0
[M]-	213.13704	150.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe