CID 388896

Nsc684126

Structural Information

Molecular Formula
C16H4Cl4O2S2
SMILES
C1=CC=C2C(=C1)SC3=C(S2)C(=O)C4=C(C3=O)C(=C(C(=C4Cl)Cl)Cl)Cl
InChI
InChI=1S/C16H4Cl4O2S2/c17-9-7-8(10(18)12(20)11(9)19)14(22)16-15(13(7)21)23-5-3-1-2-4-6(5)24-16/h1-4H
InChIKey
UAMWHAKPTOMSJE-UHFFFAOYSA-N
Compound name
7,8,9,10-tetrachlorobenzo[b]thianthrene-6,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.84067 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.84795 176.9
[M+Na]+ 454.82989 193.0
[M-H]- 430.83339 182.2
[M+NH4]+ 449.87449 193.0
[M+K]+ 470.80383 186.1
[M+H-H2O]+ 414.83793 175.3
[M+HCOO]- 476.83887 172.1
[M+CH3COO]- 490.85452 187.9
[M+Na-2H]- 452.81534 180.6
[M]+ 431.84012 188.6
[M]- 431.84122 188.6
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

No patent data available for this compound.