CID 139596289

Dtxsid201028542

Structural Information

Molecular Formula
C17H15F3O6S
SMILES
CS(=O)(=O)C1=C(C2=C(C=C1)C(=O)C3=C(O2)CCCC3=O)COCC(F)(F)F
InChI
InChI=1S/C17H15F3O6S/c1-27(23,24)13-6-5-9-15(22)14-11(21)3-2-4-12(14)26-16(9)10(13)7-25-8-17(18,19)20/h5-6H,2-4,7-8H2,1H3
InChIKey
NQZHWASVWWOLCP-UHFFFAOYSA-N
Compound name
6-methylsulfonyl-5-(2,2,2-trifluoroethoxymethyl)-3,4-dihydro-2H-xanthene-1,9-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

404.05414 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.06142 184.6
[M+Na]+ 427.04336 194.4
[M-H]- 403.04686 186.7
[M+NH4]+ 422.08796 196.8
[M+K]+ 443.01730 191.4
[M+H-H2O]+ 387.05140 175.7
[M+HCOO]- 449.05234 192.7
[M+CH3COO]- 463.06799 219.2
[M+Na-2H]- 425.02881 189.5
[M]+ 404.05359 188.3
[M]- 404.05469 188.3
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.