CID 53428622

1427-89-0

Structural Information

Molecular Formula
C14H6F14O
SMILES
C1=CC=C(C=C1)C(=O)C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C14H6F14O/c15-8(16)10(19,20)12(23,24)14(27,28)13(25,26)11(21,22)9(17,18)7(29)6-4-2-1-3-5-6/h1-5,8H
InChIKey
YKPDENKQKRPNPA-UHFFFAOYSA-N
Compound name
2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-1-phenyloctan-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

456.0195 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.02678 187.4
[M+Na]+ 479.00872 195.7
[M-H]- 455.01222 175.0
[M+NH4]+ 474.05332 194.8
[M+K]+ 494.98266 191.0
[M+H-H2O]+ 439.01676 171.7
[M+HCOO]- 501.01770 184.8
[M+CH3COO]- 515.03335 231.1
[M+Na-2H]- 476.99417 188.0
[M]+ 456.01895 166.1
[M]- 456.02005 166.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.