CID 10491

Perfluorooctyl iodide

Structural Information

Molecular Formula
C8F17I
SMILES
C(C(C(C(C(F)(F)I)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C8F17I/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26
InChIKey
KWXGJTSJUKTDQU-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-8-iodooctane
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

503
References

1927
Patents

545.8773 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.88458 185.7
[M+Na]+ 568.86652 197.5
[M-H]- 544.87002 195.9
[M+NH4]+ 563.91112 199.1
[M+K]+ 584.84046 191.0
[M+H-H2O]+ 528.87456 168.3
[M+HCOO]- 590.87550 210.7
[M+CH3COO]- 604.89115 233.7
[M+Na-2H]- 566.85197 178.8
[M]+ 545.87675 188.6
[M]- 545.87785 188.6
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