CID 2737797

2,2'-(5-iodobenzene-1,3-diyl)bis(1,1,1,3,3,3-hexafluoropropan-2-ol)

Structural Information

Molecular Formula
C12H5F12IO2
SMILES
C1=C(C=C(C=C1C(C(F)(F)F)(C(F)(F)F)O)I)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C12H5F12IO2/c13-9(14,15)7(26,10(16,17)18)4-1-5(3-6(25)2-4)8(27,11(19,20)21)12(22,23)24/h1-3,26-27H
InChIKey
KVOQFAYORNCNFD-UHFFFAOYSA-N
Compound name
1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-iodophenyl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

535.91425 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.92153 190.0
[M+Na]+ 558.90347 193.1
[M-H]- 534.90697 172.5
[M+NH4]+ 553.94807 194.3
[M+K]+ 574.87741 193.7
[M+H-H2O]+ 518.91151 173.9
[M+HCOO]- 580.91245 185.3
[M+CH3COO]- 594.92810 225.3
[M+Na-2H]- 556.88892 182.0
[M]+ 535.91370 169.7
[M]- 535.91480 169.7
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