CID 12969195

317336-73-5

Structural Information

Molecular Formula

C₁₁H₁₉NO₂

SMILES

CC(C)(C)OC(=O)N1CCC=CCC1

InChI

InChI=1S/C11H19NO2/c1-11(2,3)14-10(13)12-8-6-4-5-7-9-12/h4-5H,6-9H2,1-3H3

InChIKey

XUNAYZIHVQJKGX-UHFFFAOYSA-N

Compound name

tert-butyl 2,3,6,7-tetrahydroazepine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 197.14159 Da
Monoisotopic Mass: 2.3
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]+	198.14887	143.7
[M+Na]+	220.13081	151.7
[M+NH4]+	215.17541	150.1
[M+K]+	236.10475	148.8
[M-H]-	196.13431	143.5
[M+Na-2H]-	218.11626	148.2
[M]+	197.14104	144.7
[M]-	197.14214	144.7

Literature stripe

literature stripe

Patent stripe

patents stripe