CID 69933

802-93-7

Structural Information

Molecular Formula
C12H6F12O2
SMILES
C1=CC(=CC(=C1)C(C(F)(F)F)(C(F)(F)F)O)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C12H6F12O2/c13-9(14,15)7(25,10(16,17)18)5-2-1-3-6(4-5)8(26,11(19,20)21)12(22,23)24/h1-4,25-26H
InChIKey
PGUIOHNOYADLMU-UHFFFAOYSA-N
Compound name
1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

676
Patents

410.0176 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.02488 178.8
[M+Na]+ 433.00682 188.0
[M-H]- 409.01032 166.4
[M+NH4]+ 428.05142 187.6
[M+K]+ 448.98076 183.2
[M+H-H2O]+ 393.01486 165.4
[M+HCOO]- 455.01580 177.7
[M+CH3COO]- 469.03145 215.7
[M+Na-2H]- 430.99227 182.5
[M]+ 410.01705 159.3
[M]- 410.01815 159.3
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