CID 67797498

Dtxsid801028671

Structural Information

Molecular Formula

C₁₃H₁₇ClN₂O

SMILES

C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)N

InChI

InChI=1S/C13H17ClN2O/c14-11-7-5-10(6-8-11)9-16(13(15)17)12-3-1-2-4-12/h5-8,12H,1-4,9H2,(H2,15,17)

InChIKey

KVGVYLUYQOWTHY-UHFFFAOYSA-N

Compound name

1-[(4-chlorophenyl)methyl]-1-cyclopentylurea

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 252.10294 Da
Monoisotopic Mass: 2.9
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]+	253.110216	159.6
[M+Na]+	275.092158	164.6
[M-H]-	251.095664	166.4
[M+NH4]+	270.136763	178.6
[M+K]+	291.066098	160.9
[M+H-H2O]+	235.100200	152.7
[M+HCOO]-	297.101141	178.9
[M+CH3COO]-	311.116791	198.4
[M+Na-2H]-	273.077606	160.1
[M]+	252.10239142	157.6
[M]-	252.10348858	157.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.