CID 101491

3-hydroxy-2,4,5-trihydroxymethylpyridine

Structural Information

Molecular Formula

C₈H₁₁NO₄

SMILES

C1=C(C(=C(C(=N1)CO)O)CO)CO

InChI

InChI=1S/C8H11NO4/c10-2-5-1-9-7(4-12)8(13)6(5)3-11/h1,10-13H,2-4H2

InChIKey

FLVIETJQVDUKMQ-UHFFFAOYSA-N

Compound name

2,4,5-tris(hydroxymethyl)pyridin-3-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 14
Patents: 185.0688 Da
Monoisotopic Mass: -2.0
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]+	186.076076	137.8
[M+Na]+	208.058018	146.5
[M-H]-	184.061524	135.5
[M+NH4]+	203.102623	154.1
[M+K]+	224.031958	143.3
[M+H-H2O]+	168.066060	132.3
[M+HCOO]-	230.067001	156.2
[M+CH3COO]-	244.082651	172.7
[M+Na-2H]-	206.043466	142.4
[M]+	185.06825142	137.3
[M]-	185.06934858	137.3

Literature stripe

literature stripe

Patent stripe

patents stripe