CID 44607628

Tert-butyl 2-(aminomethyl)azepane-1-carboxylate

Structural Information

Molecular Formula

C₁₂H₂₄N₂O₂

SMILES

CC(C)(C)OC(=O)N1CCCCCC1CN

InChI

InChI=1S/C12H24N2O2/c1-12(2,3)16-11(15)14-8-6-4-5-7-10(14)9-13/h10H,4-9,13H2,1-3H3

InChIKey

JSPIOSPOMRTJBE-UHFFFAOYSA-N

Compound name

tert-butyl 2-(aminomethyl)azepane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 228.18378 Da
Monoisotopic Mass: 1.4
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]+	229.191056	150.5
[M+Na]+	251.172998	152.6
[M-H]-	227.176504	152.6
[M+NH4]+	246.217603	165.8
[M+K]+	267.146938	156.5
[M+H-H2O]+	211.181040	143.9
[M+HCOO]-	273.181981	166.5
[M+CH3COO]-	287.197631	193.0
[M+Na-2H]-	249.158446	152.4
[M]+	228.18323142	144.3
[M]-	228.18432858	144.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe