CID 82422

10169-52-5

Structural Information

Molecular Formula
C20H12ClNO8S3
SMILES
C1=CC=C2C(=C1)C(=C(N2)C3=C(C4=C(S3)C5=C(C=CC=C5Cl)C=C4)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C20H12ClNO8S3/c21-13-6-3-4-10-8-9-12-18(30-33(26,27)28)20(31-19(12)15(10)13)16-17(29-32(23,24)25)11-5-1-2-7-14(11)22-16/h1-9,22H,(H,23,24,25)(H,26,27,28)
InChIKey
NRFUTWBVVHHZJI-UHFFFAOYSA-N
Compound name
[2-(9-chloro-3-sulfooxybenzo[g][1]benzothiol-2-yl)-1H-indol-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.94135 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.94863 215.5
[M+Na]+ 547.93057 227.6
[M+NH4]+ 542.97517 221.0
[M+K]+ 563.90451 220.7
[M-H]- 523.93407 216.2
[M+Na-2H]- 545.91602 219.0
[M]+ 524.94080 219.0
[M]- 524.94190 219.0
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.