CID 96557

73953-69-2

Structural Information

Molecular Formula

C₁₃H₁₃ClN₂O

SMILES

C1=CC=C2C(=C1)C=CC=C2NC(=O)NCCCl

InChI

InChI=1S/C13H13ClN2O/c14-8-9-15-13(17)16-12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8-9H2,(H2,15,16,17)

InChIKey

QXVKGKHOEIZXQW-UHFFFAOYSA-N

Compound name

1-(2-chloroethyl)-3-naphthalen-1-ylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 248.07164 Da
Monoisotopic Mass: 2.1
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]+	249.078916	153.2
[M+Na]+	271.060858	160.5
[M-H]-	247.064364	157.3
[M+NH4]+	266.105463	171.8
[M+K]+	287.034798	155.3
[M+H-H2O]+	231.068900	147.2
[M+HCOO]-	293.069841	173.3
[M+CH3COO]-	307.085491	196.2
[M+Na-2H]-	269.046306	160.8
[M]+	248.07109142	154.4
[M]-	248.07218858	154.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.