CID 15472598

(3,3,4,4,5,5,6,6,6-nonafluorohex-1-yn-1-yl)benzene

Structural Information

Molecular Formula
C12H5F9
SMILES
C1=CC=C(C=C1)C#CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H5F9/c13-9(14,7-6-8-4-2-1-3-5-8)10(15,16)11(17,18)12(19,20)21/h1-5H
InChIKey
UCNNHLVACSTCPR-UHFFFAOYSA-N
Compound name
3,3,4,4,5,5,6,6,6-nonafluorohex-1-ynylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

320.02475 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.03203 158.9
[M+Na]+ 343.01397 168.6
[M-H]- 319.01747 150.5
[M+NH4]+ 338.05857 170.6
[M+K]+ 358.98791 163.6
[M+H-H2O]+ 303.02201 141.3
[M+HCOO]- 365.02295 162.5
[M+CH3COO]- 379.03860 210.3
[M+Na-2H]- 340.99942 161.8
[M]+ 320.02420 140.8
[M]- 320.02530 140.8
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.