CID 13204834

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-iodooctan-2-ol

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]+ 490.91722 175.4
[M+Na]+ 512.89916 177.6
[M-H]- 488.90266 155.3
[M+NH4]+ 507.94376 192.7
[M+K]+ 528.87310 179.7
[M+H-H2O]+ 472.90720 159.8
[M+HCOO]- 534.90814 203.3
[M+CH3COO]- 548.92379 222.4
[M+Na-2H]- 510.88461 166.8
[M]+ 489.90939 153.7
[M]- 489.91049 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.