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 154.7
[M+Na]+ 288.00662 162.3
[M-H]- 264.01012 151.0
[M+NH4]+ 283.05122 168.4
[M+K]+ 303.98056 158.5
[M+H-H2O]+ 248.01466 146.7
[M+HCOO]- 310.01560 171.9
[M+CH3COO]- 324.03125 185.5
[M+Na-2H]- 285.99207 154.0
[M]+ 265.01685 157.2
[M]- 265.01795 157.2
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