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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.92034 164.9
[M+Na]+ 374.90228 176.5
[M-H]- 350.90578 170.5
[M+NH4]+ 369.94688 179.8
[M+K]+ 390.87622 170.1
[M+H-H2O]+ 334.91032 161.6
[M+HCOO]- 396.91126 168.2
[M+CH3COO]- 410.92691 202.3
[M+Na-2H]- 372.88773 167.1
[M]+ 351.91251 172.3
[M]- 351.91361 172.3
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

No patent data available for this compound.