CID 3819910

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

Structural Information

Molecular Formula

C₁₄H₁₉ClN₂O

SMILES

C1CCCC(CC1)NC(=O)NC2=CC(=CC=C2)Cl

InChI

InChI=1S/C14H19ClN2O/c15-11-6-5-9-13(10-11)17-14(18)16-12-7-3-1-2-4-8-12/h5-6,9-10,12H,1-4,7-8H2,(H2,16,17,18)

InChIKey

SHGXPBSELCVBCT-UHFFFAOYSA-N

Compound name

1-(3-chlorophenyl)-3-cycloheptylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 266.1186 Da
Monoisotopic Mass: 4.1
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]+	267.125876	160.5
[M+Na]+	289.107818	163.4
[M-H]-	265.111324	166.7
[M+NH4]+	284.152423	175.9
[M+K]+	305.081758	163.9
[M+H-H2O]+	249.115860	153.7
[M+HCOO]-	311.116801	177.1
[M+CH3COO]-	325.132451	199.2
[M+Na-2H]-	287.093266	163.5
[M]+	266.11805142	153.5
[M]-	266.11914858	153.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.