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
2
Annotation Hits

0
References

32
Patents

449.97125 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.978526 183.3
[M+Na]+ 472.960468 169.3
[M-H]- 448.963974 167.8
[M+NH4]+ 468.005073 171.0
[M+K]+ 488.934408 189.1
[M+H-H2O]+ 432.968510 167.5
[M+HCOO]- 494.969451 178.6
[M+CH3COO]- 508.985101 228.2
[M+Na-2H]- 470.945916 182.3
[M]+ 449.97070142 158.0
[M]- 449.97179858 158.0
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