CID 3019853

[(9-oxo-9h-thioxanthen-2-yl)oxy]acetic acid

Structural Information

Molecular Formula
C15H10O4S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(S2)C=CC(=C3)OCC(=O)O
InChI
InChI=1S/C15H10O4S/c16-14(17)8-19-9-5-6-13-11(7-9)15(18)10-3-1-2-4-12(10)20-13/h1-7H,8H2,(H,16,17)
InChIKey
LJUKODJASZSKFL-UHFFFAOYSA-N
Compound name
2-(9-oxothioxanthen-2-yl)oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

278
Patents

286.02997 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.03725 157.6
[M+Na]+ 309.01919 168.2
[M-H]- 285.02269 162.6
[M+NH4]+ 304.06379 175.4
[M+K]+ 324.99313 163.5
[M+H-H2O]+ 269.02723 151.2
[M+HCOO]- 331.02817 174.7
[M+CH3COO]- 345.04382 170.3
[M+Na-2H]- 307.00464 164.2
[M]+ 286.02942 164.0
[M]- 286.03052 164.0
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

patents stripe