CID 97216

15145-36-5

Structural Information

Molecular Formula

C₁₀H₁₃ClN₂O

SMILES

CC1=CC(=CC=C1)NC(=O)NCCCl

InChI

InChI=1S/C10H13ClN2O/c1-8-3-2-4-9(7-8)13-10(14)12-6-5-11/h2-4,7H,5-6H2,1H3,(H2,12,13,14)

InChIKey

YFJQMNIZVXYKSD-UHFFFAOYSA-N

Compound name

1-(2-chloroethyl)-3-(3-methylphenyl)urea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 23
Patents: 212.07164 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]+	213.078916	146.2
[M+Na]+	235.060858	153.4
[M-H]-	211.064364	149.8
[M+NH4]+	230.105463	165.4
[M+K]+	251.034798	149.4
[M+H-H2O]+	195.068900	140.7
[M+HCOO]-	257.069841	167.4
[M+CH3COO]-	271.085491	189.7
[M+Na-2H]-	233.046306	151.9
[M]+	212.07109142	147.4
[M]-	212.07218858	147.4

Literature stripe

literature stripe

Patent stripe

patents stripe