CID 57368649

Tert-butyl 2-(hydroxymethyl)-1,4-diazepane-1-carboxylate

Structural Information

Molecular Formula

C₁₁H₂₂N₂O₃

SMILES

CC(C)(C)OC(=O)N1CCCNCC1CO

InChI

InChI=1S/C11H22N2O3/c1-11(2,3)16-10(15)13-6-4-5-12-7-9(13)8-14/h9,12,14H,4-8H2,1-3H3

InChIKey

ZBEPNWDUNCVGNX-UHFFFAOYSA-N

Compound name

tert-butyl 2-(hydroxymethyl)-1,4-diazepane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 230.16304 Da
Monoisotopic Mass: 0.2
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]+	231.170316	150.3
[M+Na]+	253.152258	152.8
[M-H]-	229.155764	149.0
[M+NH4]+	248.196863	163.3
[M+K]+	269.126198	156.0
[M+H-H2O]+	213.160300	143.2
[M+HCOO]-	275.161241	162.3
[M+CH3COO]-	289.176891	185.9
[M+Na-2H]-	251.137706	152.5
[M]+	230.16249142	143.7
[M]-	230.16358858	143.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe