CID 12472

1,1-diethylurea

Structural Information

Molecular Formula

C₅H₁₂N₂O

SMILES

CCN(CC)C(=O)N

InChI

InChI=1S/C5H12N2O/c1-3-7(4-2)5(6)8/h3-4H2,1-2H3,(H2,6,8)

InChIKey

TUMNHQRORINJKE-UHFFFAOYSA-N

Compound name

1,1-diethylurea

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 7
References: 5623
Patents: 116.09496 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]+	117.10224	124.8
[M+Na]+	139.08418	133.1
[M+NH4]+	134.12878	132.4
[M+K]+	155.05812	129.1
[M-H]-	115.08768	125.0
[M+Na-2H]-	137.06963	128.3
[M]+	116.09441	125.6
[M]-	116.09551	125.6

Literature stripe

literature stripe

Patent stripe

patents stripe