CID 3025289

102433-47-6

Structural Information

Molecular Formula

C₁₈H₂₁ClN₂O

SMILES

C1=CC=C(C=C1)CCC(C2=CC=CC=C2)NC(=O)NCCCl

InChI

InChI=1S/C18H21ClN2O/c19-13-14-20-18(22)21-17(16-9-5-2-6-10-16)12-11-15-7-3-1-4-8-15/h1-10,17H,11-14H2,(H2,20,21,22)

InChIKey

POYLYCHKKBJWQK-UHFFFAOYSA-N

Compound name

1-(2-chloroethyl)-3-(1,3-diphenylpropyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 316.13425 Da
Monoisotopic Mass: 3.8
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	175.9
[M+Na]+	339.123468	179.6
[M-H]-	315.126974	181.2
[M+NH4]+	334.168073	189.9
[M+K]+	355.097408	173.7
[M+H-H2O]+	299.131510	167.9
[M+HCOO]-	361.132451	194.9
[M+CH3COO]-	375.148101	209.1
[M+Na-2H]-	337.108916	179.6
[M]+	316.13370142	176.6
[M]-	316.13479858	176.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.