CID 67606152

Triclosan sulfate

Structural Information

Molecular Formula
C12H7Cl3O5S
SMILES
C1=CC(=C(C=C1Cl)OS(=O)(=O)O)OC2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C12H7Cl3O5S/c13-7-1-3-10(9(15)5-7)19-11-4-2-8(14)6-12(11)20-21(16,17)18/h1-6H,(H,16,17,18)
InChIKey
ZPFYUMPBKRRSTR-UHFFFAOYSA-N
Compound name
[5-chloro-2-(2,4-dichlorophenoxy)phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

367.908 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.91528 167.0
[M+Na]+ 390.89722 178.4
[M-H]- 366.90072 172.7
[M+NH4]+ 385.94182 181.2
[M+K]+ 406.87116 172.7
[M+H-H2O]+ 350.90526 163.6
[M+HCOO]- 412.90620 170.7
[M+CH3COO]- 426.92185 204.4
[M+Na-2H]- 388.88267 169.6
[M]+ 367.90745 175.9
[M]- 367.90855 175.9
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.