CID 154699891

Ns00117615

Structural Information

Molecular Formula

C₁₂H₇Cl₃O₄S

SMILES

C1=CC(=C(C=C1C2=C(C=C(C=C2)Cl)Cl)Cl)OS(=O)(=O)O

InChI

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

InChIKey

QAPKFUYZESKCHS-UHFFFAOYSA-N

Compound name

[2-chloro-4-(2,4-dichlorophenyl)phenyl] hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 351.91306 Da
Monoisotopic Mass: 4.7
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.