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

4
Patents

240.00212 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.009396 139.3
[M+Na]+ 262.991338 148.1
[M-H]- 238.994844 129.8
[M+NH4]+ 258.035943 155.7
[M+K]+ 278.965278 145.5
[M+H-H2O]+ 222.999380 130.3
[M+HCOO]- 285.000321 149.3
[M+CH3COO]- 299.015971 187.4
[M+Na-2H]- 260.976786 143.1
[M]+ 240.00157142 128.3
[M]- 240.00266858 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.