CID 1055

Pyridoxine phosphate

Structural Information

Molecular Formula
C8H12NO6P
SMILES
CC1=NC=C(C(=C1O)CO)COP(=O)(O)O
InChI
InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)
InChIKey
WHOMFKWHIQZTHY-UHFFFAOYSA-N
Compound name
[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

92
References

2243
Patents

249.04022 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.04750 153.5
[M+Na]+ 272.02944 161.4
[M-H]- 248.03294 150.0
[M+NH4]+ 267.07404 167.4
[M+K]+ 288.00338 159.5
[M+H-H2O]+ 232.03748 145.5
[M+HCOO]- 294.03842 175.7
[M+CH3COO]- 308.05407 184.0
[M+Na-2H]- 270.01489 155.4
[M]+ 249.03967 155.6
[M]- 249.04077 155.6
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