CID 21399706

61565-18-2

Structural Information

Molecular Formula

C₆H₁₄O₄

SMILES

C(CO)C(CCO)(CO)O

InChI

InChI=1S/C6H14O4/c7-3-1-6(10,5-9)2-4-8/h7-10H,1-5H2

InChIKey

JLQQVSKMDDAFPK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 150.0892 Da
Monoisotopic Mass: -1.9
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]+	151.096476	133.4
[M+Na]+	173.078418	139.2
[M-H]-	149.081924	128.1
[M+NH4]+	168.123023	151.9
[M+K]+	189.052358	137.5
[M+H-H2O]+	133.086460	129.8
[M+HCOO]-	195.087401	150.5
[M+CH3COO]-	209.103051	165.2
[M+Na-2H]-	171.063866	139.0
[M]+	150.08865142	132.3
[M]-	150.08974858	132.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe