CID 96349

1-butyl-3-methylurea

Structural Information

Molecular Formula

C₆H₁₄N₂O

SMILES

CCCCNC(=O)NC

InChI

InChI=1S/C6H14N2O/c1-3-4-5-8-6(9)7-2/h3-5H2,1-2H3,(H2,7,8,9)

InChIKey

SIVFQKCLFRMMSZ-UHFFFAOYSA-N

Compound name

1-butyl-3-methylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 473
Patents: 130.11061 Da
Monoisotopic Mass: 0.6
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]+	131.11789	129.1
[M+Na]+	153.09983	137.3
[M+NH4]+	148.14443	136.4
[M+K]+	169.07377	132.4
[M-H]-	129.10333	129.2
[M+Na-2H]-	151.08528	132.6
[M]+	130.11006	129.8
[M]-	130.11116	129.8

Literature stripe

literature stripe

Patent stripe

patents stripe