CID 82392

10134-35-7

Structural Information

Molecular Formula
C20H11BrClNO8S3
SMILES
C1=CC2=C(C(=C1)Cl)C3=C(C=C2)C(=C(S3)C4=C(C5=C(N4)C=CC(=C5)Br)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C20H11BrClNO8S3/c21-10-5-7-14-12(8-10)17(30-33(24,25)26)16(23-14)20-18(31-34(27,28)29)11-6-4-9-2-1-3-13(22)15(9)19(11)32-20/h1-8,23H,(H,24,25,26)(H,27,28,29)
InChIKey
GULXGEDAKSLDJB-UHFFFAOYSA-N
Compound name
[5-bromo-2-(9-chloro-3-sulfooxybenzo[g][1]benzothiol-2-yl)-1H-indol-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

602.85187 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.85915 200.8
[M+Na]+ 625.84109 204.4
[M+NH4]+ 620.88569 203.3
[M+K]+ 641.81503 204.2
[M-H]- 601.84459 200.2
[M+Na-2H]- 623.82654 202.4
[M]+ 602.85132 201.5
[M]- 602.85242 201.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.