CID 853589

5310-93-0

Structural Information

Molecular Formula

C₉H₁₁ClN₂O

SMILES

CCNC(=O)NC1=CC=C(C=C1)Cl

InChI

InChI=1S/C9H11ClN2O/c1-2-11-9(13)12-8-5-3-7(10)4-6-8/h3-6H,2H2,1H3,(H2,11,12,13)

InChIKey

BUQNPNBBHVNTJO-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-3-ethylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 198.05598 Da
Monoisotopic Mass: 2.3
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]+	199.06326	141.6
[M+Na]+	221.04520	149.2
[M-H]-	197.04870	145.3
[M+NH4]+	216.08980	161.4
[M+K]+	237.01914	145.5
[M+H-H2O]+	181.05324	136.3
[M+HCOO]-	243.05418	163.1
[M+CH3COO]-	257.06983	186.7
[M+Na-2H]-	219.03065	147.8
[M]+	198.05543	142.4
[M]-	198.05653	142.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe