CID 197814

Tinosol brown rrd

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 217.9
[M+Na]+ 580.94637 230.5
[M+NH4]+ 575.99097 224.7
[M+K]+ 596.92031 221.1
[M-H]- 556.94987 220.7
[M+Na-2H]- 578.93182 223.4
[M]+ 557.95660 222.5
[M]- 557.95770 222.5
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.