CID 19407

Methylene diurethane

Structural Information

Molecular Formula

C₇H₁₄N₂O₄

SMILES

CCOC(=O)NCNC(=O)OCC

InChI

InChI=1S/C7H14N2O4/c1-3-12-6(10)8-5-9-7(11)13-4-2/h3-5H2,1-2H3,(H,8,10)(H,9,11)

InChIKey

QSPOJWMZYOMAEI-UHFFFAOYSA-N

Compound name

ethyl N-[(ethoxycarbonylamino)methyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 104
Patents: 190.09535 Da
Monoisotopic Mass: 0.5
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]+	191.102626	141.3
[M+Na]+	213.084568	146.5
[M-H]-	189.088074	141.5
[M+NH4]+	208.129173	160.2
[M+K]+	229.058508	147.7
[M+H-H2O]+	173.092610	135.2
[M+HCOO]-	235.093551	166.2
[M+CH3COO]-	249.109201	185.3
[M+Na-2H]-	211.070016	145.7
[M]+	190.09480142	144.0
[M]-	190.09589858	144.0

Literature stripe

literature stripe

Patent stripe

patents stripe