CID 74888

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctane

Structural Information

Molecular Formula
C8H4F13I
SMILES
C(CI)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C8H4F13I/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2
InChIKey
NVVZEKTVIXIUKW-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

666
Patents

473.915 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.922276 173.0
[M+Na]+ 496.904218 175.8
[M-H]- 472.907724 154.0
[M+NH4]+ 491.948823 180.4
[M+K]+ 512.878158 177.7
[M+H-H2O]+ 456.912260 157.0
[M+HCOO]- 518.913201 169.8
[M+CH3COO]- 532.928851 222.5
[M+Na-2H]- 494.889666 165.4
[M]+ 473.91445142 152.2
[M]- 473.91554858 152.2
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

patents stripe