CID 83866

Pyridoxine-5-thiophosphate sodium salt

Structural Information

Molecular Formula
C8H12NO5PS
SMILES
CC1=NC=C(C(=C1O)CO)CSP(=O)(O)O
InChI
InChI=1S/C8H12NO5PS/c1-5-8(11)7(3-10)6(2-9-5)4-16-15(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)
InChIKey
RQOBAKVRLFDODY-UHFFFAOYSA-N
Compound name
[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methylsulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

265.0174 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.02468 156.0
[M+Na]+ 288.00662 164.6
[M+NH4]+ 283.05122 160.4
[M+K]+ 303.98056 160.8
[M-H]- 264.01012 152.9
[M+Na-2H]- 285.99207 157.2
[M]+ 265.01685 156.4
[M]- 265.01795 156.4
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