CID 71334922

109574-90-5

Structural Information

Molecular Formula
C12H6F9I
SMILES
C1=CC=C(C=C1)C(=CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)I
InChI
InChI=1S/C12H6F9I/c13-9(14,6-8(22)7-4-2-1-3-5-7)10(15,16)11(17,18)12(19,20)21/h1-6H
InChIKey
VRVUWOCHHTUQTI-UHFFFAOYSA-N
Compound name
(3,3,4,4,5,5,6,6,6-nonafluoro-1-iodohex-1-enyl)benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

447.93704 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.94432 170.9
[M+Na]+ 470.92626 172.5
[M-H]- 446.92976 157.2
[M+NH4]+ 465.97086 179.3
[M+K]+ 486.90020 173.2
[M+H-H2O]+ 430.93430 155.4
[M+HCOO]- 492.93524 173.4
[M+CH3COO]- 506.95089 216.1
[M+Na-2H]- 468.91171 162.5
[M]+ 447.93649 155.0
[M]- 447.93759 155.0
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