CID 14364459

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctadecane

Structural Information

Molecular Formula
C18H24F13I
SMILES
CCCCCCCCCCC(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)I
InChI
InChI=1S/C18H24F13I/c1-2-3-4-5-6-7-8-9-10-12(32)11-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h12H,2-11H2,1H3
InChIKey
CKPASNHKFRKQAA-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctadecane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

614.07153 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.07881 223.4
[M+Na]+ 637.06075 229.6
[M-H]- 613.06425 222.8
[M+NH4]+ 632.10535 230.1
[M+K]+ 653.03469 237.0
[M+H-H2O]+ 597.06879 214.9
[M+HCOO]- 659.06973 237.6
[M+CH3COO]- 673.08538 248.2
[M+Na-2H]- 635.04620 216.3
[M]+ 614.07098 219.8
[M]- 614.07208 219.8
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