CID 154700092

Ns00117802

Structural Information

Molecular Formula

C₁₂H₇Cl₃O₄S

SMILES

C1=CC=C(C(=C1)C2=CC(=C(C(=C2)Cl)OS(=O)(=O)O)Cl)Cl

InChI

InChI=1S/C12H7Cl3O4S/c13-9-4-2-1-3-8(9)7-5-10(14)12(11(15)6-7)19-20(16,17)18/h1-6H,(H,16,17,18)

InChIKey

XWDRZEQZEVVMAL-UHFFFAOYSA-N

Compound name

[2,6-dichloro-4-(2-chlorophenyl)phenyl] hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 351.91306 Da
Monoisotopic Mass: 4.5
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]+	352.920336	164.9
[M+Na]+	374.902278	176.5
[M-H]-	350.905784	170.5
[M+NH4]+	369.946883	179.8
[M+K]+	390.876218	170.1
[M+H-H2O]+	334.910320	161.6
[M+HCOO]-	396.911261	168.2
[M+CH3COO]-	410.926911	202.3
[M+Na-2H]-	372.887726	167.1
[M]+	351.91251142	172.3
[M]-	351.91360858	172.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.