CID 87979

Dimethyl cyanoimidodicarbonate

Structural Information

Molecular Formula

C₅H₆N₂O₄

SMILES

COC(=O)N(C#N)C(=O)OC

InChI

InChI=1S/C5H6N2O4/c1-10-4(8)7(3-6)5(9)11-2/h1-2H3

InChIKey

UPHLRKZLABBYRK-UHFFFAOYSA-N

Compound name

methyl N-cyano-N-methoxycarbonylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 158.03276 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]+	159.040036	129.2
[M+Na]+	181.021978	137.9
[M-H]-	157.025484	131.5
[M+NH4]+	176.066583	148.2
[M+K]+	196.995918	140.6
[M+H-H2O]+	141.030020	117.3
[M+HCOO]-	203.030961	150.6
[M+CH3COO]-	217.046611	191.5
[M+Na-2H]-	179.007426	133.7
[M]+	158.03221142	127.8
[M]-	158.03330858	127.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe