CID 50990896

Pentane-2,2,4,4-tetrol

Structural Information

Molecular Formula

C₅H₁₂O₄

SMILES

CC(CC(C)(O)O)(O)O

InChI

InChI=1S/C5H12O4/c1-4(6,7)3-5(2,8)9/h6-9H,3H2,1-2H3

InChIKey

VNRDADQWVXLHCQ-UHFFFAOYSA-N

Compound name

pentane-2,2,4,4-tetrol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 136.07356 Da
Monoisotopic Mass: -1.5
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]+	137.08084	126.9
[M+Na]+	159.06278	133.9
[M+NH4]+	154.10738	132.2
[M+K]+	175.03672	133.1
[M-H]-	135.06628	122.1
[M+Na-2H]-	157.04823	127.8
[M]+	136.07301	126.1
[M]-	136.07411	126.1

Literature stripe

literature stripe

Patent stripe

patents stripe