CID 71406050

1,1,1,2,2,3,3,5,6,6,6-undecafluoro-4,4,5-tris(trifluoromethyl)hexane

Structural Information

Molecular Formula
C9F20
SMILES
C(C(C(F)(F)F)(C(F)(F)F)F)(C(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C9F20/c10-2(7(21,22)23,8(24,25)26)1(5(15,16)17,6(18,19)20)3(11,12)4(13,14)9(27,28)29
InChIKey
XQSZQLMIDYQHEP-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3,5,6,6,6-undecafluoro-4,4,5-tris(trifluoromethyl)hexane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

487.96805 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.975326 162.7
[M+Na]+ 510.957268 168.7
[M-H]- 486.960774 169.6
[M+NH4]+ 506.001873 171.8
[M+K]+ 526.931208 177.5
[M+H-H2O]+ 470.965310 152.0
[M+HCOO]- 532.966251 183.8
[M+CH3COO]- 546.981901 234.7
[M+Na-2H]- 508.942716 164.1
[M]+ 487.96750142 161.2
[M]- 487.96859858 161.2
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.