CID 16772842

Methyl 2-(1,4-diazepan-1-yl)acetate dihydrochloride

Structural Information

Molecular Formula

C₈H₁₆N₂O₂

SMILES

COC(=O)CN1CCCNCC1

InChI

InChI=1S/C8H16N2O2/c1-12-8(11)7-10-5-2-3-9-4-6-10/h9H,2-7H2,1H3

InChIKey

ALRNDADTPZFPJX-UHFFFAOYSA-N

Compound name

methyl 2-(1,4-diazepan-1-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 172.12119 Da
Monoisotopic Mass: -0.1
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]+	173.128466	133.9
[M+Na]+	195.110408	136.6
[M-H]-	171.113914	133.6
[M+NH4]+	190.155013	149.2
[M+K]+	211.084348	139.9
[M+H-H2O]+	155.118450	126.2
[M+HCOO]-	217.119391	149.5
[M+CH3COO]-	231.135041	177.7
[M+Na-2H]-	193.095856	137.9
[M]+	172.12064142	126.8
[M]-	172.12173858	126.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe