CID 138964108

2,3,7,8-tetrafluorothianthrene 5-oxide

Structural Information

Molecular Formula
C12H4F4OS2
SMILES
C1=C(C(=CC2=C1SC3=C(S2=O)C=C(C(=C3)F)F)F)F
InChI
InChI=1S/C12H4F4OS2/c13-5-1-9-11(3-7(5)15)19(17)12-4-8(16)6(14)2-10(12)18-9/h1-4H
InChIKey
FJNMYEBXFNFTBJ-UHFFFAOYSA-N
Compound name
2,3,7,8-tetrafluorothianthrene 5-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

303.96396 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.97124 149.8
[M+Na]+ 326.95318 163.1
[M-H]- 302.95668 150.7
[M+NH4]+ 321.99778 168.4
[M+K]+ 342.92712 155.6
[M+H-H2O]+ 286.96122 141.1
[M+HCOO]- 348.96216 157.0
[M+CH3COO]- 362.97781 161.6
[M+Na-2H]- 324.93863 151.6
[M]+ 303.96341 149.5
[M]- 303.96451 149.5
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