CID 5105516

Tetraoxo-dibenzo(d,d')benzo(1,2-b,5,4-b')dithiophene-3,9-disulfonyl dichloride

Structural Information

Molecular Formula
C18H8Cl2O8S4
SMILES
C1=CC2=C(C=C1S(=O)(=O)Cl)S(=O)(=O)C3=CC4=C(C=C23)C5=C(S4(=O)=O)C=C(C=C5)S(=O)(=O)Cl
InChI
InChI=1S/C18H8Cl2O8S4/c19-31(25,26)9-1-3-11-13-7-14-12-4-2-10(32(20,27)28)6-16(12)30(23,24)18(14)8-17(13)29(21,22)15(11)5-9/h1-8H
InChIKey
KTJBQDQRBPDVKU-UHFFFAOYSA-N
Compound name
10,10,14,14-tetraoxo-10lambda6,14lambda6-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene-7,17-disulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

549.8479 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.85518 225.2
[M+Na]+ 572.83712 238.5
[M-H]- 548.84062 230.4
[M+NH4]+ 567.88172 242.1
[M+K]+ 588.81106 232.5
[M+H-H2O]+ 532.84516 228.1
[M+HCOO]- 594.84610 217.8
[M+CH3COO]- 608.86175 232.8
[M+Na-2H]- 570.82257 239.0
[M]+ 549.84735 238.6
[M]- 549.84845 238.6
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.