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: 602
Patents: 333.98633 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	334.993606	157.6
[M+Na]+	356.975548	166.8
[M-H]-	332.979054	142.4
[M+NH4]+	352.020153	169.2
[M+K]+	372.949488	164.0
[M+H-H2O]+	316.983590	146.0
[M+HCOO]-	378.984531	157.1
[M+CH3COO]-	393.000181	202.3
[M+Na-2H]-	354.960996	162.3
[M]+	333.98578142	137.2
[M]-	333.98687858	137.2

Literature stripe

literature stripe

Patent stripe

patents stripe