CID 3057480

74039-46-6

Structural Information

Molecular Formula
C7Cl8OS
SMILES
C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)S(=O)C(Cl)(Cl)Cl
InChI
InChI=1S/C7Cl8OS/c8-1-2(9)4(11)6(5(12)3(1)10)17(16)7(13,14)15
InChIKey
RFFMSSMUKAOONC-UHFFFAOYSA-N
Compound name
1,2,3,4,5-pentachloro-6-(trichloromethylsulfinyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

411.7178 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.725076 187.8
[M+Na]+ 434.707018 192.2
[M-H]- 410.710524 180.8
[M+NH4]+ 429.751623 195.3
[M+K]+ 450.680958 191.5
[M+H-H2O]+ 394.715060 186.4
[M+HCOO]- 456.716001 166.0
[M+CH3COO]- 470.731651 221.1
[M+Na-2H]- 432.692466 178.3
[M]+ 411.71725142 179.3
[M]- 411.71834858 179.3
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

patents stripe