CID 54050815

Schembl291355

Structural Information

Molecular Formula
C9F18
SMILES
C(=C(C(C(F)(F)F)(C(F)(F)F)F)F)(C(C(F)(F)F)(C(F)(F)F)F)C(F)(F)F
InChI
InChI=1S/C9F18/c10-2(4(12,8(22,23)24)9(25,26)27)1(5(13,14)15)3(11,6(16,17)18)7(19,20)21
InChIKey
LSSVYTAUPWOSRM-UHFFFAOYSA-N
Compound name
1,1,1,2,3,5,6,6,6-nonafluoro-2,4,5-tris(trifluoromethyl)hex-3-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

449.97125 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.97853 159.8
[M+Na]+ 472.96047 159.9
[M+NH4]+ 468.00507 159.7
[M+K]+ 488.93441 160.4
[M-H]- 448.96397 158.8
[M+Na-2H]- 470.94592 160.3
[M]+ 449.97070 159.5
[M]- 449.97180 159.5
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