CID 69380

Ethyl allophanate

Structural Information

Molecular Formula

C₄H₈N₂O₃

SMILES

CCOC(=O)NC(=O)N

InChI

InChI=1S/C4H8N2O3/c1-2-9-4(8)6-3(5)7/h2H2,1H3,(H3,5,6,7,8)

InChIKey

PIHPSKJRLDSJPX-UHFFFAOYSA-N

Compound name

ethyl N-carbamoylcarbamate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 448
Patents: 132.0535 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]+	133.060776	125.4
[M+Na]+	155.042718	131.9
[M-H]-	131.046224	125.6
[M+NH4]+	150.087323	146.4
[M+K]+	171.016658	132.9
[M+H-H2O]+	115.050760	120.1
[M+HCOO]-	177.051701	150.3
[M+CH3COO]-	191.067351	174.1
[M+Na-2H]-	153.028166	130.2
[M]+	132.05295142	124.5
[M]-	132.05404858	124.5

Literature stripe

literature stripe

Patent stripe

patents stripe