CID 21895362

630414-87-8

Structural Information

Molecular Formula

C₆H₈F₆O₂

SMILES

C(CC(C(F)(F)F)(C(F)(F)F)O)CO

InChI

InChI=1S/C6H8F6O2/c7-5(8,9)4(14,2-1-3-13)6(10,11)12/h13-14H,1-3H2

InChIKey

JPCATPNHPKHHHV-UHFFFAOYSA-N

Compound name

5,5,5-trifluoro-4-(trifluoromethyl)pentane-1,4-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 226.04285 Da
Monoisotopic Mass: 1.7
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]+	227.05013	140.9
[M+Na]+	249.03207	148.8
[M-H]-	225.03557	131.1
[M+NH4]+	244.07667	157.5
[M+K]+	265.00601	146.5
[M+H-H2O]+	209.04011	132.8
[M+HCOO]-	271.04105	151.0
[M+CH3COO]-	285.05670	183.0
[M+Na-2H]-	247.01752	145.8
[M]+	226.04230	131.5
[M]-	226.04340	131.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe