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 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
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