CID 12976

Methyl n-carbamoylcarbamate

Structural Information

Molecular Formula

C₃H₆N₂O₃

SMILES

COC(=O)NC(=O)N

InChI

InChI=1S/C3H6N2O3/c1-8-3(7)5-2(4)6/h1H3,(H3,4,5,6,7)

InChIKey

ICYIIEFSHYSYRV-UHFFFAOYSA-N

Compound name

methyl N-carbamoylcarbamate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 989
Patents: 118.03784 Da
Monoisotopic Mass: -0.3
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]+	119.04512	120.7
[M+Na]+	141.02706	127.7
[M-H]-	117.03056	121.1
[M+NH4]+	136.07166	142.3
[M+K]+	157.00100	128.9
[M+H-H2O]+	101.03510	115.6
[M+HCOO]-	163.03604	146.0
[M+CH3COO]-	177.05169	171.0
[M+Na-2H]-	139.01251	126.1
[M]+	118.03729	119.5
[M]-	118.03839	119.5

Literature stripe

literature stripe

Patent stripe

patents stripe