CID 5194568

1,1-dibutyl-3-(3,5-dichlorophenyl)urea

Structural Information

Molecular Formula

C₁₅H₂₂Cl₂N₂O

SMILES

CCCCN(CCCC)C(=O)NC1=CC(=CC(=C1)Cl)Cl

InChI

InChI=1S/C15H22Cl2N2O/c1-3-5-7-19(8-6-4-2)15(20)18-14-10-12(16)9-13(17)11-14/h9-11H,3-8H2,1-2H3,(H,18,20)

InChIKey

XYOUIZSNPKALSK-UHFFFAOYSA-N

Compound name

1,1-dibutyl-3-(3,5-dichlorophenyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 316.11093 Da
Monoisotopic Mass: 4.9
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]+	317.11821	175.6
[M+Na]+	339.10015	182.1
[M-H]-	315.10365	179.3
[M+NH4]+	334.14475	192.0
[M+K]+	355.07409	176.8
[M+H-H2O]+	299.10819	169.9
[M+HCOO]-	361.10913	190.5
[M+CH3COO]-	375.12478	213.5
[M+Na-2H]-	337.08560	176.3
[M]+	316.11038	181.4
[M]-	316.11148	181.4

Literature stripe

literature stripe

Patent stripe

patents stripe