CID 89405330

2,4-bis[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]-1lambda~6~,3lambda~6~-dithietane-1,1,3,3-tetrone

Structural Information

Molecular Formula
C12H10F14O4S2
SMILES
C(CC(C(F)(F)F)(C(F)(F)F)F)C1S(=O)(=O)C(S1(=O)=O)CCC(C(F)(F)F)(C(F)(F)F)F
InChI
InChI=1S/C12H10F14O4S2/c13-7(9(15,16)17,10(18,19)20)3-1-5-31(27,28)6(32(5,29)30)2-4-8(14,11(21,22)23)12(24,25)26/h5-6H,1-4H2
InChIKey
HPDVSLLEEOBGCU-UHFFFAOYSA-N
Compound name
2,4-bis[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]-1,3-dithietane 1,1,3,3-tetraoxide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

547.9797 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.98698 202.5
[M+Na]+ 570.96892 208.0
[M-H]- 546.97242 188.6
[M+NH4]+ 566.01352 194.0
[M+K]+ 586.94286 205.6
[M+H-H2O]+ 530.97696 184.6
[M+HCOO]- 592.97790 206.5
[M+CH3COO]- 606.99355 237.5
[M+Na-2H]- 568.95437 203.3
[M]+ 547.97915 195.5
[M]- 547.98025 195.5
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