CID 2774862

115347-68-7

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

0
References

5
Patents

473.915 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.92228 172.9
[M+Na]+ 496.90422 175.9
[M-H]- 472.90772 154.0
[M+NH4]+ 491.94882 180.5
[M+K]+ 512.87816 177.9
[M+H-H2O]+ 456.91226 157.1
[M+HCOO]- 518.91320 169.7
[M+CH3COO]- 532.92885 221.3
[M+Na-2H]- 494.88967 165.3
[M]+ 473.91445 152.1
[M]- 473.91555 152.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.