CID 14271589

123387-52-0

Structural Information

Molecular Formula

C₁₁H₂₁NO₂

SMILES

CC(C)(C)OC(=O)N1CCCCCC1

InChI

InChI=1S/C11H21NO2/c1-11(2,3)14-10(13)12-8-6-4-5-7-9-12/h4-9H2,1-3H3

InChIKey

QZBSPLNCSRGMBA-UHFFFAOYSA-N

Compound name

tert-butyl azepane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 317
Patents: 199.15723 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]+	200.16451	141.1
[M+Na]+	222.14645	143.6
[M-H]-	198.14995	143.5
[M+NH4]+	217.19105	157.8
[M+K]+	238.12039	147.6
[M+H-H2O]+	182.15449	135.3
[M+HCOO]-	244.15543	157.1
[M+CH3COO]-	258.17108	185.1
[M+Na-2H]-	220.13190	145.0
[M]+	199.15668	135.9
[M]-	199.15778	135.9

Literature stripe

literature stripe

Patent stripe

patents stripe