CID 85976247

70887-88-6

Structural Information

Molecular Formula
C8H2F12O2
SMILES
C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O
InChI
InChI=1S/C8H2F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22)
InChIKey
BKOBFLVYTXYFQZ-UHFFFAOYSA-N
Compound name
3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

20
Patents

357.98633 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.99361 160.9
[M+Na]+ 380.97555 169.6
[M-H]- 356.97905 146.3
[M+NH4]+ 376.02015 152.1
[M+K]+ 396.94949 166.3
[M+H-H2O]+ 340.98359 148.6
[M+HCOO]- 402.98453 162.1
[M+CH3COO]- 417.00018 210.2
[M+Na-2H]- 378.96100 162.0
[M]+ 357.98578 141.5
[M]- 357.98688 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

patents stripe