CID 1054

Pyridoxine

Structural Information

Molecular Formula

C₈H₁₁NO₃

SMILES

CC1=NC=C(C(=C1O)CO)CO

InChI

InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3

InChIKey

LXNHXLLTXMVWPM-UHFFFAOYSA-N

Compound name

4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 9045
References: 151768
Patents: 169.0739 Da
Monoisotopic Mass: -0.8
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]+	170.08118	134.3
[M+Na]+	192.06312	143.6
[M-H]-	168.06662	133.4
[M+NH4]+	187.10772	152.1
[M+K]+	208.03706	140.7
[M+H-H2O]+	152.07116	128.9
[M+HCOO]-	214.07210	154.0
[M+CH3COO]-	228.08775	172.9
[M+Na-2H]-	190.04857	139.4
[M]+	169.07335	134.2
[M]-	169.07445	134.2

Literature stripe

literature stripe

Patent stripe

patents stripe