CID 13680172

2-iodo-1-(perfluorohex-1-yl)octane

Structural Information

Molecular Formula
C14H16F13I
SMILES
CCCCCCC(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)I
InChI
InChI=1S/C14H16F13I/c1-2-3-4-5-6-8(28)7-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h8H,2-7H2,1H3
InChIKey
GVWXUPPPAHSALU-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodotetradecane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

10
Patents

558.0089 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.01618 199.0
[M+Na]+ 580.99812 216.3
[M-H]- 557.00162 210.2
[M+NH4]+ 576.04272 216.3
[M+K]+ 596.97206 200.6
[M+H-H2O]+ 541.00616 182.2
[M+HCOO]- 603.00710 225.1
[M+CH3COO]- 617.02275 238.2
[M+Na-2H]- 578.98357 187.7
[M]+ 558.00835 206.3
[M]- 558.00945 206.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe