CID 45051116

N-benzyl-n-(tert-butyl)-n'-(3-chlorophenyl)urea

Structural Information

Molecular Formula

C₁₈H₂₁ClN₂O

SMILES

CC(C)(C)N(CC1=CC=CC=C1)C(=O)NC2=CC(=CC=C2)Cl

InChI

InChI=1S/C18H21ClN2O/c1-18(2,3)21(13-14-8-5-4-6-9-14)17(22)20-16-11-7-10-15(19)12-16/h4-12H,13H2,1-3H3,(H,20,22)

InChIKey

MTJGCDJZJZHMAV-UHFFFAOYSA-N

Compound name

1-benzyl-1-tert-butyl-3-(3-chlorophenyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 316.13425 Da
Monoisotopic Mass: 4.2
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]+	317.141526	176.2
[M+Na]+	339.123468	181.9
[M-H]-	315.126974	183.8
[M+NH4]+	334.168073	191.6
[M+K]+	355.097408	177.5
[M+H-H2O]+	299.131510	168.7
[M+HCOO]-	361.132451	195.1
[M+CH3COO]-	375.148101	212.4
[M+Na-2H]-	337.108916	180.4
[M]+	316.13370142	178.7
[M]-	316.13479858	178.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.