CID 68411

4,4,5,5,6,6,6-heptafluoro-1-(2-thienyl)-1,3-hexanedione

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
3
Annotation Hits

0
References

108
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 158.9
[M+Na]+ 344.97906 167.1
[M-H]- 320.98256 153.7
[M+NH4]+ 340.02366 174.6
[M+K]+ 360.95300 163.7
[M+H-H2O]+ 304.98710 148.4
[M+HCOO]- 366.98804 165.4
[M+CH3COO]- 381.00369 202.2
[M+Na-2H]- 342.96451 158.1
[M]+ 321.98929 152.1
[M]- 321.99039 152.1
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