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

18
Patents

185.05106 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.058336 136.3
[M+Na]+ 208.040278 146.0
[M-H]- 184.043784 136.9
[M+NH4]+ 203.084883 154.8
[M+K]+ 224.014218 142.3
[M+H-H2O]+ 168.048320 130.9
[M+HCOO]- 230.049261 152.0
[M+CH3COO]- 244.064911 177.1
[M+Na-2H]- 206.025726 138.7
[M]+ 185.05051142 138.8
[M]- 185.05160858 138.8
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