CID 135435171

Chembl97444

Structural Information

Molecular Formula
C17H8O5S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(S2)C(=O)C4=C(C=CC(=C4C3=O)O)O
InChI
InChI=1S/C17H8O5S/c18-8-5-6-9(19)12-11(8)15(21)13-14(20)7-3-1-2-4-10(7)23-17(13)16(12)22/h1-6,18-19H
InChIKey
MLIRBLGPYRLABO-UHFFFAOYSA-N
Compound name
7,10-dihydroxybenzo[b]thioxanthene-6,11,12-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.00925 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.01653 164.8
[M+Na]+ 346.99847 176.8
[M-H]- 323.00197 169.6
[M+NH4]+ 342.04307 181.7
[M+K]+ 362.97241 171.0
[M+H-H2O]+ 307.00651 158.7
[M+HCOO]- 369.00745 177.7
[M+CH3COO]- 383.02310 176.6
[M+Na-2H]- 344.98392 170.4
[M]+ 324.00870 169.2
[M]- 324.00980 169.2
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.