CID 197814

Disodium (2,2'-binaphtho(2,1-b)thiophene)-1,1'-diyl disulphate

Structural Information

Molecular Formula
C24H14O8S4
SMILES
C1=CC=C2C(=C1)C=CC3=C2C(=C(S3)C4=C(C5=C(S4)C=CC6=CC=CC=C65)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C24H14O8S4/c25-35(26,27)31-21-19-15-7-3-1-5-13(15)9-11-17(19)33-23(21)24-22(32-36(28,29)30)20-16-8-4-2-6-14(16)10-12-18(20)34-24/h1-12H,(H,25,26,27)(H,28,29,30)
InChIKey
JMLVNAHSFFEMJE-UHFFFAOYSA-N
Compound name
[2-(1-sulfooxybenzo[e][1]benzothiol-2-yl)benzo[e][1]benzothiol-1-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

557.95715 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.96443 230.0
[M+Na]+ 580.94637 241.7
[M-H]- 556.94987 236.1
[M+NH4]+ 575.99097 240.8
[M+K]+ 596.92031 235.5
[M+H-H2O]+ 540.95441 228.8
[M+HCOO]- 602.95535 231.9
[M+CH3COO]- 616.97100 236.9
[M+Na-2H]- 578.93182 242.4
[M]+ 557.95660 241.6
[M]- 557.95770 241.6
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.