CID 627458

Methyl triclosan

Structural Information

Molecular Formula

C₁₃H₉Cl₃O₂

SMILES

COC1=C(C=CC(=C1)Cl)OC2=C(C=C(C=C2)Cl)Cl

InChI

InChI=1S/C13H9Cl3O2/c1-17-13-7-9(15)3-5-12(13)18-11-4-2-8(14)6-10(11)16/h2-7H,1H3

InChIKey

NLYDHBBTVWMLFD-UHFFFAOYSA-N

Compound name

2,4-dichloro-1-(4-chloro-2-methoxyphenoxy)benzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 59
References: 39
Patents: 301.96683 Da
Monoisotopic Mass: 5.5
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]+	302.974106	158.4
[M+Na]+	324.956048	170.1
[M-H]-	300.959554	164.0
[M+NH4]+	320.000653	175.5
[M+K]+	340.929988	163.9
[M+H-H2O]+	284.964090	153.7
[M+HCOO]-	346.965031	168.3
[M+CH3COO]-	360.980681	201.0
[M+Na-2H]-	322.941496	161.9
[M]+	301.96628142	165.1
[M]-	301.96737858	165.1

Literature stripe

literature stripe

Patent stripe

patents stripe