CID 5708519

37759-76-5

Structural Information

Molecular Formula
C6H3F7O2
SMILES
C(=C/C(C(C(F)(F)F)(F)F)(F)F)\C(=O)O
InChI
InChI=1S/C6H3F7O2/c7-4(8,2-1-3(14)15)5(9,10)6(11,12)13/h1-2H,(H,14,15)/b2-1+
InChIKey
KRBNWYYINLFKND-OWOJBTEDSA-N
Compound name
(E)-4,4,5,5,6,6,6-heptafluorohex-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

240.00212 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.00940 139.3
[M+Na]+ 262.99134 148.1
[M-H]- 238.99484 129.8
[M+NH4]+ 258.03594 155.7
[M+K]+ 278.96528 145.5
[M+H-H2O]+ 222.99938 130.3
[M+HCOO]- 285.00032 149.3
[M+CH3COO]- 299.01597 187.4
[M+Na-2H]- 260.97679 143.1
[M]+ 240.00157 128.3
[M]- 240.00267 128.3
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.