CID 12626885

1,1,1-trifluoro-2,5-pentanediol

Structural Information

Molecular Formula

C₅H₉F₃O₂

SMILES

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

InChI

InChI=1S/C5H9F3O2/c6-5(7,8)4(10)2-1-3-9/h4,9-10H,1-3H2

InChIKey

ARGGSVKRPRXVPG-UHFFFAOYSA-N

Compound name

5,5,5-trifluoropentane-1,4-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 158.05547 Da
Monoisotopic Mass: 0.8
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]+	159.06275	135.9
[M+Na]+	181.04469	141.8
[M+NH4]+	176.08929	140.4
[M+K]+	197.01863	138.8
[M-H]-	157.04819	129.3
[M+Na-2H]-	179.03014	136.2
[M]+	158.05492	134.3
[M]-	158.05602	134.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe