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

2
Annotation Hits: 0
References: 4
Patents: 367.908 Da
Monoisotopic Mass: 4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	368.915276	167.0
[M+Na]+	390.897218	178.4
[M-H]-	366.900724	172.7
[M+NH4]+	385.941823	181.2
[M+K]+	406.871158	172.7
[M+H-H2O]+	350.905260	163.6
[M+HCOO]-	412.906201	170.7
[M+CH3COO]-	426.921851	204.4
[M+Na-2H]-	388.882666	169.6
[M]+	367.90745142	175.9
[M]-	367.90854858	175.9

Literature stripe

literature stripe

Patent stripe

patents stripe