CID 267830

102433-48-7

Structural Information

Molecular Formula

C₁₁H₁₅ClN₂O

SMILES

CCC1=CC=C(C=C1)NC(=O)NCCCl

InChI

InChI=1S/C11H15ClN2O/c1-2-9-3-5-10(6-4-9)14-11(15)13-8-7-12/h3-6H,2,7-8H2,1H3,(H2,13,14,15)

InChIKey

ZHYNQODKDFBRDD-UHFFFAOYSA-N

Compound name

1-(2-chloroethyl)-3-(4-ethylphenyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 3
Patents: 226.0873 Da
Monoisotopic Mass: 2.6
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]+	227.094576	150.8
[M+Na]+	249.076518	157.5
[M-H]-	225.080024	154.2
[M+NH4]+	244.121123	169.5
[M+K]+	265.050458	153.4
[M+H-H2O]+	209.084560	145.1
[M+HCOO]-	271.085501	171.7
[M+CH3COO]-	285.101151	192.7
[M+Na-2H]-	247.061966	156.0
[M]+	226.08675142	152.3
[M]-	226.08784858	152.3

Literature stripe

literature stripe

Patent stripe

patents stripe