CID 11340074

Dodecane, 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-

Structural Information

Molecular Formula
C12H16F9I
SMILES
CCCCCCC(CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)I
InChI
InChI=1S/C12H16F9I/c1-2-3-4-5-6-8(22)7-9(13,14)10(15,16)11(17,18)12(19,20)21/h8H,2-7H2,1H3
InChIKey
NBGPKUJGJLFFFP-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3,4,4-nonafluoro-6-iodododecane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

458.0153 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.02258 180.5
[M+Na]+ 481.00452 180.5
[M-H]- 457.00802 163.6
[M+NH4]+ 476.04912 188.9
[M+K]+ 496.97846 182.5
[M+H-H2O]+ 441.01256 165.9
[M+HCOO]- 503.01350 181.5
[M+CH3COO]- 517.02915 221.9
[M+Na-2H]- 478.98997 169.4
[M]+ 458.01475 167.2
[M]- 458.01585 167.2
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