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
2
Annotation Hits

59
References

39
Patents

301.96683 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.97411 158.4
[M+Na]+ 324.95605 170.1
[M-H]- 300.95955 164.0
[M+NH4]+ 320.00065 175.5
[M+K]+ 340.92999 163.9
[M+H-H2O]+ 284.96409 153.7
[M+HCOO]- 346.96503 168.3
[M+CH3COO]- 360.98068 201.0
[M+Na-2H]- 322.94150 161.9
[M]+ 301.96628 165.1
[M]- 301.96738 165.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.