CID 96027

4',5'-dithiopyridoxine

Structural Information

Molecular Formula

C₈H₁₁NOS₂

SMILES

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

InChI

InChI=1S/C8H11NOS2/c1-5-8(10)7(4-12)6(3-11)2-9-5/h2,10-12H,3-4H2,1H3

InChIKey

WRMLOOFXWYUWNA-UHFFFAOYSA-N

Compound name

2-methyl-4,5-bis(sulfanylmethyl)pyridin-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 201.02821 Da
Monoisotopic Mass: 0.6
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]+	202.03549	136.4
[M+Na]+	224.01743	146.6
[M-H]-	200.02093	138.1
[M+NH4]+	219.06203	155.2
[M+K]+	239.99137	141.7
[M+H-H2O]+	184.02547	130.9
[M+HCOO]-	246.02641	147.6
[M+CH3COO]-	260.04206	182.5
[M+Na-2H]-	222.00288	137.0
[M]+	201.02766	140.0
[M]-	201.02876	140.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe