CID 68411

559-94-4

Structural Information

Molecular Formula
C10H5F7O2S
SMILES
C1=CSC(=C1)C(=O)CC(=O)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C10H5F7O2S/c11-8(12,9(13,14)10(15,16)17)7(19)4-5(18)6-2-1-3-20-6/h1-3H,4H2
InChIKey
QHOQGOZSTQAYRH-UHFFFAOYSA-N
Compound name
4,4,5,5,6,6,6-heptafluoro-1-thiophen-2-ylhexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

107
Patents

321.98984 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.99712 185.5
[M+Na]+ 344.97906 186.9
[M+NH4]+ 340.02366 185.9
[M+K]+ 360.95300 184.0
[M-H]- 320.98256 177.0
[M+Na-2H]- 342.96451 182.9
[M]+ 321.98929 183.1
[M]- 321.99039 183.1
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