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

4291
References

103096
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

literature stripe

Patent stripe

patents stripe