CID 96887

13908-40-2

Structural Information

Molecular Formula

C₁₁H₁₅ClN₂O

SMILES

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

InChI

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

InChIKey

QURAGLSSZNXFCB-UHFFFAOYSA-N

Compound name

1-(2-chloroethyl)-3-(2,6-dimethylphenyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 226.0873 Da
Monoisotopic Mass: 1.5
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	158.5
[M-H]-	225.080024	154.5
[M+NH4]+	244.121123	169.8
[M+K]+	265.050458	154.3
[M+H-H2O]+	209.084560	145.4
[M+HCOO]-	271.085501	171.6
[M+CH3COO]-	285.101151	193.9
[M+Na-2H]-	247.061966	155.2
[M]+	226.08675142	152.7
[M]-	226.08784858	152.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.