CID 70458

3-hydroxymethylpentane-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: 727
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]+	135.101576	130.5
[M+Na]+	157.083518	136.1
[M-H]-	133.087024	126.5
[M+NH4]+	152.128123	150.3
[M+K]+	173.057458	135.0
[M+H-H2O]+	117.091560	126.3
[M+HCOO]-	179.092501	149.4
[M+CH3COO]-	193.108151	166.1
[M+Na-2H]-	155.068966	134.6
[M]+	134.09375142	129.7
[M]-	134.09484858	129.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe