CID 10559842

178172-25-3

Structural Information

Molecular Formula

C₁₁H₁₉NO₂

SMILES

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

InChI

InChI=1S/C11H19NO2/c1-11(2,3)14-10(13)12-8-6-4-5-7-9-12/h6,8H,4-5,7,9H2,1-3H3

InChIKey

JIGRKDDXGVKCEK-UHFFFAOYSA-N

Compound name

tert-butyl 2,3,4,5-tetrahydroazepine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
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	139.7
[M+Na]+	220.13081	143.1
[M-H]-	196.13431	142.5
[M+NH4]+	215.17541	156.5
[M+K]+	236.10475	147.1
[M+H-H2O]+	180.13885	133.9
[M+HCOO]-	242.13979	157.1
[M+CH3COO]-	256.15544	184.7
[M+Na-2H]-	218.11626	144.5
[M]+	197.14104	135.8
[M]-	197.14214	135.8

Literature stripe

literature stripe

Patent stripe

patents stripe