CID 200354

5-thiopyridoxine

Structural Information

Molecular Formula
C16H20N2O4S
SMILES
CC1=NC=C(C(=C1O)CO)CSCC2=CN=C(C(=C2CO)O)C
InChI
InChI=1S/C16H20N2O4S/c1-9-15(21)13(5-19)11(3-17-9)7-23-8-12-4-18-10(2)16(22)14(12)6-20/h3-4,19-22H,5-8H2,1-2H3
InChIKey
RFTLJJQZOSWJGE-UHFFFAOYSA-N
Compound name
5-[[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methylsulfanylmethyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

336.11438 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.12166 177.3
[M+Na]+ 359.10360 186.0
[M-H]- 335.10710 176.9
[M+NH4]+ 354.14820 186.9
[M+K]+ 375.07754 179.2
[M+H-H2O]+ 319.11164 169.6
[M+HCOO]- 381.11258 187.8
[M+CH3COO]- 395.12823 203.2
[M+Na-2H]- 357.08905 175.7
[M]+ 336.11383 180.9
[M]- 336.11493 180.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe