CID 15544178

3,3,4,4,5,5,6,6,6-nonafluorohexanoic acid

Structural Information

Molecular Formula
C6H3F9O2
SMILES
C(C(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C6H3F9O2/c7-3(8,1-2(16)17)4(9,10)5(11,12)6(13,14)15/h1H2,(H,16,17)
InChIKey
PMNVMTIBUIRJHZ-UHFFFAOYSA-N
Compound name
3,3,4,4,5,5,6,6,6-nonafluorohexanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

14
Patents

277.99893 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.006206 145.8
[M+Na]+ 300.988148 154.7
[M-H]- 276.991654 134.3
[M+NH4]+ 296.032753 160.5
[M+K]+ 316.962088 152.5
[M+H-H2O]+ 260.996190 135.5
[M+HCOO]- 322.997131 152.0
[M+CH3COO]- 337.012781 195.8
[M+Na-2H]- 298.973596 149.5
[M]+ 277.99838142 132.1
[M]- 277.99947858 132.1
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