CID 12596031

1,4-bis(perfluorohexyl)butane

Structural Information

Molecular Formula
C16H8F26
SMILES
C(CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C16H8F26/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)3-1-2-4-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2
InChIKey
LAKFDTVUPVWLDK-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3,4,4,5,5,6,6,11,11,12,12,13,13,14,14,15,15,16,16,16-hexacosafluorohexadecane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

694.02106 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.028336 197.7
[M+Na]+ 717.010278 201.2
[M-H]- 693.013784 206.5
[M+NH4]+ 712.054883 208.5
[M+K]+ 732.984218 215.4
[M+H-H2O]+ 677.018320 184.7
[M+HCOO]- 739.019261 215.2
[M+CH3COO]- 753.034911 263.2
[M+Na-2H]- 714.995726 198.6
[M]+ 694.02051142 195.3
[M]- 694.02160858 195.3
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