CID 96349

Urea, 1-butyl-3-methyl-

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: 463
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]+	131.117886	129.6
[M+Na]+	153.099828	135.2
[M-H]-	129.103334	129.9
[M+NH4]+	148.144433	151.1
[M+K]+	169.073768	135.2
[M+H-H2O]+	113.107870	124.2
[M+HCOO]-	175.108811	154.8
[M+CH3COO]-	189.124461	177.4
[M+Na-2H]-	151.085276	135.7
[M]+	130.11006142	129.1
[M]-	130.11115858	129.1

Literature stripe

literature stripe

Patent stripe

patents stripe