CID 40118

9-oxo-9h-thioxanthene-3-carboxylic acid 10,10-dioxide

Structural Information

Molecular Formula
C14H8O5S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(S2(=O)=O)C=C(C=C3)C(=O)O
InChI
InChI=1S/C14H8O5S/c15-13-9-3-1-2-4-11(9)20(18,19)12-7-8(14(16)17)5-6-10(12)13/h1-7H,(H,16,17)
InChIKey
KTMTUGYSHWKLNN-UHFFFAOYSA-N
Compound name
9,10,10-trioxothioxanthene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

96
Patents

288.00925 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.016526 155.9
[M+Na]+ 310.998468 166.9
[M-H]- 287.001974 160.7
[M+NH4]+ 306.043073 175.4
[M+K]+ 326.972408 162.6
[M+H-H2O]+ 271.006510 150.4
[M+HCOO]- 333.007451 170.8
[M+CH3COO]- 347.023101 196.0
[M+Na-2H]- 308.983916 162.2
[M]+ 288.00870142 160.2
[M]- 288.00979858 160.2
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

patents stripe