CID 282131

Ns00056440

Structural Information

Molecular Formula

C₄H₆N₂O₂

SMILES

CCOC(=O)NC#N

InChI

InChI=1S/C4H6N2O2/c1-2-8-4(7)6-3-5/h2H2,1H3,(H,6,7)

InChIKey

IAJAJHWJABDUBF-UHFFFAOYSA-N

Compound name

ethyl N-cyanocarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 106
Patents: 114.04293 Da
Monoisotopic Mass: 0.4
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]+	115.050206	120.3
[M+Na]+	137.032148	129.2
[M-H]-	113.035654	121.4
[M+NH4]+	132.076753	140.5
[M+K]+	153.006088	130.1
[M+H-H2O]+	97.040190	109.0
[M+HCOO]-	159.041131	141.8
[M+CH3COO]-	173.056781	183.2
[M+Na-2H]-	135.017596	127.1
[M]+	114.04238142	116.3
[M]-	114.04347858	116.3

Literature stripe

literature stripe

Patent stripe

patents stripe