CID 2756058

Tert-butyl 1,4-diazepane-1-carboxylate

Structural Information

Molecular Formula

C₁₀H₂₀N₂O₂

SMILES

CC(C)(C)OC(=O)N1CCCNCC1

InChI

InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-7-4-5-11-6-8-12/h11H,4-8H2,1-3H3

InChIKey

WDPWEXWMQDRXAL-UHFFFAOYSA-N

Compound name

tert-butyl 1,4-diazepane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3722
Patents: 200.15248 Da
Monoisotopic Mass: 0.8
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]+	201.15976	142.5
[M+Na]+	223.14170	145.1
[M-H]-	199.14520	142.4
[M+NH4]+	218.18630	157.2
[M+K]+	239.11564	148.5
[M+H-H2O]+	183.14974	135.3
[M+HCOO]-	245.15068	156.1
[M+CH3COO]-	259.16633	182.4
[M+Na-2H]-	221.12715	146.3
[M]+	200.15193	135.6
[M]-	200.15303	135.6

Literature stripe

literature stripe

Patent stripe

patents stripe