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

40
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

literature stripe

Patent stripe

patents stripe