CID 2774909

4,4,5,5,6,6,6-heptafluorohexanoic acid

Structural Information

Molecular Formula
C6H5F7O2
SMILES
C(CC(C(C(F)(F)F)(F)F)(F)F)C(=O)O
InChI
InChI=1S/C6H5F7O2/c7-4(8,2-1-3(14)15)5(9,10)6(11,12)13/h1-2H2,(H,14,15)
InChIKey
ISFKSWMQWIRDNC-UHFFFAOYSA-N
Compound name
4,4,5,5,6,6,6-heptafluorohexanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

138
Patents

242.01778 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.02506 140.8
[M+Na]+ 265.00700 149.2
[M-H]- 241.01050 131.2
[M+NH4]+ 260.05160 157.1
[M+K]+ 280.98094 147.2
[M+H-H2O]+ 225.01504 131.7
[M+HCOO]- 287.01598 150.6
[M+CH3COO]- 301.03163 189.1
[M+Na-2H]- 262.99245 144.5
[M]+ 242.01723 130.6
[M]- 242.01833 130.6
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