CID 429298

9-oxo-9h-thioxanthene-4-carboxylic acid

Structural Information

Molecular Formula
C14H8O3S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(S2)C(=CC=C3)C(=O)O
InChI
InChI=1S/C14H8O3S/c15-12-8-4-1-2-7-11(8)18-13-9(12)5-3-6-10(13)14(16)17/h1-7H,(H,16,17)
InChIKey
OTPIPHJWVKNZOA-UHFFFAOYSA-N
Compound name
9-oxothioxanthene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

256.0194 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.02668 149.6
[M+Na]+ 279.00862 161.0
[M-H]- 255.01212 154.9
[M+NH4]+ 274.05322 168.8
[M+K]+ 294.98256 155.8
[M+H-H2O]+ 239.01666 143.7
[M+HCOO]- 301.01760 166.9
[M+CH3COO]- 315.03325 163.0
[M+Na-2H]- 276.99407 156.6
[M]+ 256.01885 154.3
[M]- 256.01995 154.3
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

patents stripe