CID 83834

Pyridoxine-4-thiol

Structural Information

Molecular Formula
C8H11NO2S
SMILES
CC1=NC=C(C(=C1O)CS)CO
InChI
InChI=1S/C8H11NO2S/c1-5-8(11)7(4-12)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
InChIKey
CCHVGALCLWNIJX-UHFFFAOYSA-N
Compound name
5-(hydroxymethyl)-2-methyl-4-(sulfanylmethyl)pyridin-3-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

185.05106 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.05834 138.4
[M+Na]+ 208.04028 150.8
[M+NH4]+ 203.08488 146.4
[M+K]+ 224.01422 143.3
[M-H]- 184.04378 139.3
[M+Na-2H]- 206.02573 143.1
[M]+ 185.05051 140.8
[M]- 185.05161 140.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe