CID 13518

Perfluoropinacol

Structural Information

Molecular Formula
C6H2F12O2
SMILES
C(C(C(F)(F)F)(C(F)(F)F)O)(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C6H2F12O2/c7-3(8,9)1(19,4(10,11)12)2(20,5(13,14)15)6(16,17)18/h19-20H
InChIKey
GKDCWKGUOZVDFX-UHFFFAOYSA-N
Compound name
1,1,1,4,4,4-hexafluoro-2,3-bis(trifluoromethyl)butane-2,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

726
Patents

333.98633 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.99361 157.6
[M+Na]+ 356.97555 166.8
[M-H]- 332.97905 142.4
[M+NH4]+ 352.02015 169.2
[M+K]+ 372.94949 164.0
[M+H-H2O]+ 316.98359 146.0
[M+HCOO]- 378.98453 157.1
[M+CH3COO]- 393.00018 202.3
[M+Na-2H]- 354.96100 162.3
[M]+ 333.98578 137.2
[M]- 333.98688 137.2
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