CID 70458

3-(hydroxymethyl)pentane-1,5-diol

Structural Information

Molecular Formula

C₆H₁₄O₃

SMILES

C(CO)C(CCO)CO

InChI

InChI=1S/C6H14O3/c7-3-1-6(5-9)2-4-8/h6-9H,1-5H2

InChIKey

WXSRRNYRGPTTNP-UHFFFAOYSA-N

Compound name

3-(hydroxymethyl)pentane-1,5-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 642
Patents: 134.0943 Da
Monoisotopic Mass: -0.9
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]+	135.10158	128.7
[M+Na]+	157.08352	136.8
[M+NH4]+	152.12812	135.1
[M+K]+	173.05746	133.2
[M-H]-	133.08702	125.9
[M+Na-2H]-	155.06897	130.2
[M]+	134.09375	128.6
[M]-	134.09485	128.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe