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
9
Annotation Hits

4314
References

112543
Patents

287.95117 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.95845 153.7
[M+Na]+ 310.94039 165.4
[M-H]- 286.94389 158.1
[M+NH4]+ 305.98499 170.6
[M+K]+ 326.91433 158.6
[M+H-H2O]+ 270.94843 149.6
[M+HCOO]- 332.94937 162.5
[M+CH3COO]- 346.96502 195.7
[M+Na-2H]- 308.92584 157.3
[M]+ 287.95062 158.3
[M]- 287.95172 158.3
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.