CID 30855

Pyridoxine 5-thioacetate

Structural Information

Molecular Formula

C₁₀H₁₃NO₃S

SMILES

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

InChI

InChI=1S/C10H13NO3S/c1-6-10(14)9(4-12)8(3-11-6)5-15-7(2)13/h3,12,14H,4-5H2,1-2H3

InChIKey

RYECBGOLQYHLED-UHFFFAOYSA-N

Compound name

S-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl] ethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 227.06161 Da
Monoisotopic Mass: 0.3
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]+	228.068886	147.7
[M+Na]+	250.050828	156.4
[M-H]-	226.054334	148.0
[M+NH4]+	245.095433	164.3
[M+K]+	266.024768	152.7
[M+H-H2O]+	210.058870	141.8
[M+HCOO]-	272.059811	162.1
[M+CH3COO]-	286.075461	184.6
[M+Na-2H]-	248.036276	148.1
[M]+	227.06106142	151.0
[M]-	227.06215858	151.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe