CID 13100546

1-(oxolane-2-carbonyl)-1,4-diazepane hydrochloride

Structural Information

Molecular Formula

C₁₀H₁₈N₂O₂

SMILES

C1CC(OC1)C(=O)N2CCCNCC2

InChI

InChI=1S/C10H18N2O2/c13-10(9-3-1-8-14-9)12-6-2-4-11-5-7-12/h9,11H,1-8H2

InChIKey

ISSPTTIRJJAKRE-UHFFFAOYSA-N

Compound name

1,4-diazepan-1-yl(oxolan-2-yl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 198.13683 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]+	199.144106	142.8
[M+Na]+	221.126048	144.0
[M-H]-	197.129554	145.5
[M+NH4]+	216.170653	156.9
[M+K]+	237.099988	146.6
[M+H-H2O]+	181.134090	134.1
[M+HCOO]-	243.135031	156.1
[M+CH3COO]-	257.150681	180.0
[M+Na-2H]-	219.111496	144.1
[M]+	198.13628142	132.4
[M]-	198.13737858	132.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe