CID 83704

Ethyl (cyanomethyl)carbamate

Structural Information

Molecular Formula

C₅H₈N₂O₂

SMILES

CCOC(=O)NCC#N

InChI

InChI=1S/C5H8N2O2/c1-2-9-5(8)7-4-3-6/h2,4H2,1H3,(H,7,8)

InChIKey

AHGQESFVDCNOGJ-UHFFFAOYSA-N

Compound name

ethyl N-(cyanomethyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 128.05858 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]+	129.06586	124.3
[M+Na]+	151.04780	132.8
[M-H]-	127.05130	125.2
[M+NH4]+	146.09240	144.0
[M+K]+	167.02174	133.5
[M+H-H2O]+	111.05584	112.8
[M+HCOO]-	173.05678	145.5
[M+CH3COO]-	187.07243	185.9
[M+Na-2H]-	149.03325	130.6
[M]+	128.05803	120.6
[M]-	128.05913	120.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe