CID 13680169

109574-81-4

Structural Information

Molecular Formula
C8H8F9IO
SMILES
C(CO)C(CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)I
InChI
InChI=1S/C8H8F9IO/c9-5(10,3-4(18)1-2-19)6(11,12)7(13,14)8(15,16)17/h4,19H,1-3H2
InChIKey
PVUKLHKMFFSKDP-UHFFFAOYSA-N
Compound name
5,5,6,6,7,7,8,8,8-nonafluoro-3-iodooctan-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

417.94763 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.95491 166.3
[M+Na]+ 440.93685 167.2
[M-H]- 416.94035 148.7
[M+NH4]+ 435.98145 175.4
[M+K]+ 456.91079 169.9
[M+H-H2O]+ 400.94489 152.4
[M+HCOO]- 462.94583 167.3
[M+CH3COO]- 476.96148 210.4
[M+Na-2H]- 438.92230 156.8
[M]+ 417.94708 151.1
[M]- 417.94818 151.1
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