CID 5564

Triclosan

Structural Information

Molecular Formula

C₁₂H₇Cl₃O₂

SMILES

C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl

InChI

InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H

InChIKey

XEFQLINVKFYRCS-UHFFFAOYSA-N

Compound name

5-chloro-2-(2,4-dichlorophenoxy)phenol

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 4314
References: 113360
Patents: 287.95117 Da
Monoisotopic Mass: 5.0
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]+	288.958446	153.7
[M+Na]+	310.940388	165.4
[M-H]-	286.943894	158.1
[M+NH4]+	305.984993	170.6
[M+K]+	326.914328	158.6
[M+H-H2O]+	270.948430	149.6
[M+HCOO]-	332.949371	162.5
[M+CH3COO]-	346.965021	195.7
[M+Na-2H]-	308.925836	157.3
[M]+	287.95062142	158.3
[M]-	287.95171858	158.3

Literature stripe

literature stripe

Patent stripe

patents stripe