CID 85649173

3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enal

Structural Information

Molecular Formula
C8H2F12O
SMILES
C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C=O
InChI
InChI=1S/C8H2F12O/c9-3(1-2-21)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1-2H
InChIKey
IRFCYNBOXLFPAS-UHFFFAOYSA-N
Compound name
3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enal
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

341.9914 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.99868 159.9
[M+Na]+ 364.98062 169.3
[M-H]- 340.98412 146.6
[M+NH4]+ 360.02522 172.3
[M+K]+ 380.95456 165.8
[M+H-H2O]+ 324.98866 147.2
[M+HCOO]- 386.98960 162.3
[M+CH3COO]- 401.00525 210.1
[M+Na-2H]- 362.96607 162.1
[M]+ 341.99085 141.5
[M]- 341.99195 141.5
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

No patent data available for this compound.