CID 200185

5'-thiopyridoxal hydrochloride

Structural Information

Molecular Formula

C₈H₁₁NO₂S

SMILES

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

InChI

InChI=1S/C8H11NO2S/c1-5-8(11)7(3-10)6(4-12)2-9-5/h2,10-12H,3-4H2,1H3

InChIKey

JXYDRIBYAKJTIW-UHFFFAOYSA-N

Compound name

4-(hydroxymethyl)-2-methyl-5-(sulfanylmethyl)pyridin-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 13
Patents: 185.05106 Da
Monoisotopic Mass: 0.2
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]+	186.05834	136.3
[M+Na]+	208.04028	146.0
[M-H]-	184.04378	136.9
[M+NH4]+	203.08488	154.8
[M+K]+	224.01422	142.3
[M+H-H2O]+	168.04832	130.9
[M+HCOO]-	230.04926	152.0
[M+CH3COO]-	244.06491	177.1
[M+Na-2H]-	206.02573	138.7
[M]+	185.05051	138.8
[M]-	185.05161	138.8

Literature stripe

literature stripe

Patent stripe

patents stripe