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: 38
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]+	187.144106	138.2
[M+Na]+	209.126048	140.5
[M-H]-	185.129554	137.7
[M+NH4]+	204.170653	153.0
[M+K]+	225.099988	143.6
[M+H-H2O]+	169.134090	130.3
[M+HCOO]-	231.135031	153.5
[M+CH3COO]-	245.150681	180.5
[M+Na-2H]-	207.111496	141.7
[M]+	186.13628142	131.5
[M]-	186.13737858	131.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe