CID 20716098

2-methylpropyl 1,4-diazepane-1-carboxylate

Structural Information

Molecular Formula

C₁₀H₂₀N₂O₂

SMILES

CC(C)COC(=O)N1CCCNCC1

InChI

InChI=1S/C10H20N2O2/c1-9(2)8-14-10(13)12-6-3-4-11-5-7-12/h9,11H,3-8H2,1-2H3

InChIKey

ZVOQTQAVQBWFSB-UHFFFAOYSA-N

Compound name

2-methylpropyl 1,4-diazepane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 200.15248 Da
Monoisotopic Mass: 1.2
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]+	201.15976	143.7
[M+Na]+	223.14170	150.2
[M+NH4]+	218.18630	149.1
[M+K]+	239.11564	147.9
[M-H]-	199.14520	142.4
[M+Na-2H]-	221.12715	146.4
[M]+	200.15193	143.8
[M]-	200.15303	143.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe