CID 23112

N-cyanoacetylurethane

Structural Information

Molecular Formula

C₆H₈N₂O₃

SMILES

CCOC(=O)NC(=O)CC#N

InChI

InChI=1S/C6H8N2O3/c1-2-11-6(10)8-5(9)3-4-7/h2-3H2,1H3,(H,8,9,10)

InChIKey

HSOGVWWWGVFXGF-UHFFFAOYSA-N

Compound name

ethyl N-(2-cyanoacetyl)carbamate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 564
Patents: 156.0535 Da
Monoisotopic Mass: 0.0
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]+	157.060776	131.7
[M+Na]+	179.042718	139.9
[M-H]-	155.046224	132.6
[M+NH4]+	174.087323	150.2
[M+K]+	195.016658	140.7
[M+H-H2O]+	139.050760	120.0
[M+HCOO]-	201.051701	152.1
[M+CH3COO]-	215.067351	189.8
[M+Na-2H]-	177.028166	136.3
[M]+	156.05295142	128.3
[M]-	156.05404858	128.3

Literature stripe

literature stripe

Patent stripe

patents stripe