CID 18687754

Cx-157

Structural Information

Molecular Formula
C14H8F4O4S
SMILES
C1=CC2=C(C=C1OCC(F)(F)F)OC3=C(S2(=O)=O)C=CC(=C3)F
InChI
InChI=1S/C14H8F4O4S/c15-8-1-3-12-10(5-8)22-11-6-9(21-7-14(16,17)18)2-4-13(11)23(12,19)20/h1-6H,7H2
InChIKey
PDIMOTRDGUQMNY-UHFFFAOYSA-N
Compound name
3-fluoro-7-(2,2,2-trifluoroethoxy)phenoxathiine 10,10-dioxide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

40
Patents

348.00793 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.01521 167.9
[M+Na]+ 370.99715 180.3
[M-H]- 347.00065 169.5
[M+NH4]+ 366.04175 184.7
[M+K]+ 386.97109 176.6
[M+H-H2O]+ 331.00519 158.4
[M+HCOO]- 393.00613 178.4
[M+CH3COO]- 407.02178 207.4
[M+Na-2H]- 368.98260 174.7
[M]+ 348.00738 170.1
[M]- 348.00848 170.1
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