CID 2776337

1h-perfluorooct-1-yne

Structural Information

Molecular Formula
C8HF13
SMILES
C#CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C8HF13/c1-2-3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H
InChIKey
QRRGZVPIVBHZCM-UHFFFAOYSA-N
Compound name
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-yne
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

37
Patents

343.98706 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.99434 153.5
[M+Na]+ 366.97628 162.6
[M-H]- 342.97978 139.8
[M+NH4]+ 362.02088 163.7
[M+K]+ 382.95022 160.9
[M+H-H2O]+ 326.98432 135.6
[M+HCOO]- 388.98526 151.1
[M+CH3COO]- 403.00091 217.2
[M+Na-2H]- 364.96173 156.1
[M]+ 343.98651 129.6
[M]- 343.98761 129.6
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