CID 13204834

89807-99-8

Structural Information

Molecular Formula
C8H4F13IO
SMILES
C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)I
InChI
InChI=1S/C8H4F13IO/c9-3(10,2(23)1-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2,23H,1H2
InChIKey
PJKIPGCITXQLEX-UHFFFAOYSA-N
Compound name
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-iodooctan-2-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

489.90994 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.917216 175.4
[M+Na]+ 512.899158 177.6
[M-H]- 488.902664 155.3
[M+NH4]+ 507.943763 192.7
[M+K]+ 528.873098 179.7
[M+H-H2O]+ 472.907200 159.8
[M+HCOO]- 534.908141 203.3
[M+CH3COO]- 548.923791 222.4
[M+Na-2H]- 510.884606 166.8
[M]+ 489.90939142 153.7
[M]- 489.91048858 153.7
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.