CID 898671

N-(3-chlorophenyl)-n'-cyclooctylurea

Structural Information

Molecular Formula

C₁₅H₂₁ClN₂O

SMILES

C1CCCC(CCC1)NC(=O)NC2=CC(=CC=C2)Cl

InChI

InChI=1S/C15H21ClN2O/c16-12-7-6-10-14(11-12)18-15(19)17-13-8-4-2-1-3-5-9-13/h6-7,10-11,13H,1-5,8-9H2,(H2,17,18,19)

InChIKey

QJSIURPCMSJGAF-UHFFFAOYSA-N

Compound name

1-(3-chlorophenyl)-3-cyclooctylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 280.13425 Da
Monoisotopic Mass: 4.6
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]+	281.141526	159.9
[M+Na]+	303.123468	163.2
[M-H]-	279.126974	162.5
[M+NH4]+	298.168073	167.1
[M+K]+	319.097408	162.1
[M+H-H2O]+	263.131510	155.8
[M+HCOO]-	325.132451	167.3
[M+CH3COO]-	339.148101	230.0
[M+Na-2H]-	301.108916	159.3
[M]+	280.13370142	157.7
[M]-	280.13479858	157.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.