CID 13057080

1171427-48-7

Structural Information

Molecular Formula

C₉H₁₈N₂O₂

SMILES

CCOC(=O)CN1CCCNCC1

InChI

InChI=1S/C9H18N2O2/c1-2-13-9(12)8-11-6-3-4-10-5-7-11/h10H,2-8H2,1H3

InChIKey

KDDFDWGVIBOCNN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 186.13683 Da
Monoisotopic Mass: 0.3
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]+	187.14411	139.8
[M+Na]+	209.12605	146.8
[M+NH4]+	204.17065	145.5
[M+K]+	225.09999	144.0
[M-H]-	185.12955	138.7
[M+Na-2H]-	207.11150	143.1
[M]+	186.13628	140.1
[M]-	186.13738	140.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe