CID 1475957

139520-94-8

Structural Information

Molecular Formula

C₁₂H₁₅Cl₃N₂O₂

SMILES

CCCN(CCOC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)N

InChI

InChI=1S/C12H15Cl3N2O2/c1-2-3-17(12(16)18)4-5-19-11-9(14)6-8(13)7-10(11)15/h6-7H,2-5H2,1H3,(H2,16,18)

InChIKey

MPNJTIZLDHWBFX-UHFFFAOYSA-N

Compound name

1-propyl-1-[2-(2,4,6-trichlorophenoxy)ethyl]urea

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 5
Patents: 324.0199 Da
Monoisotopic Mass: 3.8
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]+	325.027176	169.8
[M+Na]+	347.009118	178.2
[M-H]-	323.012624	172.7
[M+NH4]+	342.053723	185.7
[M+K]+	362.983058	173.1
[M+H-H2O]+	307.017160	165.8
[M+HCOO]-	369.018101	179.9
[M+CH3COO]-	383.033751	212.6
[M+Na-2H]-	344.994566	169.5
[M]+	324.01935142	175.5
[M]-	324.02044858	175.5

Literature stripe

literature stripe

Patent stripe

patents stripe