CID 12001

N-nitroso-n-methylurethane

Structural Information

Molecular Formula

C₄H₈N₂O₃

SMILES

CCOC(=O)N(C)N=O

InChI

InChI=1S/C4H8N2O3/c1-3-9-4(7)6(2)5-8/h3H2,1-2H3

InChIKey

CAUBWLYZCDDYEF-UHFFFAOYSA-N

Compound name

ethyl N-methyl-N-nitrosocarbamate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 115
References: 1144
Patents: 132.0535 Da
Monoisotopic Mass: 0.2
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]+	133.060776	123.3
[M+Na]+	155.042718	130.6
[M-H]-	131.046224	126.9
[M+NH4]+	150.087323	145.9
[M+K]+	171.016658	133.8
[M+H-H2O]+	115.050760	117.6
[M+HCOO]-	177.051701	151.9
[M+CH3COO]-	191.067351	180.7
[M+Na-2H]-	153.028166	130.4
[M]+	132.05295142	127.5
[M]-	132.05404858	127.5

Literature stripe

literature stripe

Patent stripe

patents stripe