CID 144199

428-75-1

Structural Information

Molecular Formula

C₅H₆F₆O₄

SMILES

C(C(C(F)(F)F)(O)O)C(C(F)(F)F)(O)O

InChI

InChI=1S/C5H6F6O4/c6-4(7,8)2(12,13)1-3(14,15)5(9,10)11/h12-15H,1H2

InChIKey

BZMWYBPDQWRVHE-UHFFFAOYSA-N

Compound name

1,1,1,5,5,5-hexafluoropentane-2,2,4,4-tetrol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 51
Patents: 244.01703 Da
Monoisotopic Mass: 0.0
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]+	245.02431	141.3
[M+Na]+	267.00625	148.9
[M-H]-	243.00975	129.2
[M+NH4]+	262.05085	155.6
[M+K]+	282.98019	146.7
[M+H-H2O]+	227.01429	134.1
[M+HCOO]-	289.01523	147.7
[M+CH3COO]-	303.03088	180.0
[M+Na-2H]-	264.99170	147.3
[M]+	244.01648	129.9
[M]-	244.01758	130.0

Literature stripe

literature stripe

Patent stripe

patents stripe