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
2
Annotation Hits

0
References

275
Patents

286.02997 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.037246 157.6
[M+Na]+ 309.019188 168.2
[M-H]- 285.022694 162.6
[M+NH4]+ 304.063793 175.4
[M+K]+ 324.993128 163.5
[M+H-H2O]+ 269.027230 151.2
[M+HCOO]- 331.028171 174.7
[M+CH3COO]- 345.043821 170.3
[M+Na-2H]- 307.004636 164.2
[M]+ 286.02942142 164.0
[M]- 286.03051858 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