CID 89023

Methyl cyanocarbamate

Structural Information

Molecular Formula

C₃H₄N₂O₂

SMILES

COC(=O)NC#N

InChI

InChI=1S/C3H4N2O2/c1-7-3(6)5-2-4/h1H3,(H,5,6)

InChIKey

ZSYJMXLJNPEAGP-UHFFFAOYSA-N

Compound name

methyl N-cyanocarbamate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 716
Patents: 100.027275 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]+	101.034551	116.3
[M+Na]+	123.016493	125.6
[M-H]-	99.019999	117.6
[M+NH4]+	118.061098	137.0
[M+K]+	138.990433	126.7
[M+H-H2O]+	83.024535	105.2
[M+HCOO]-	145.025476	138.1
[M+CH3COO]-	159.041126	180.4
[M+Na-2H]-	121.001941	123.6
[M]+	100.02672642	112.0
[M]-	100.02782358	112.0

Literature stripe

literature stripe

Patent stripe

patents stripe