CID 15838503

Pyridoxine diacetate

Structural Information

Molecular Formula
C12H15NO5
SMILES
CC1=NC=C(C(=C1O)COC(=O)C)COC(=O)C
InChI
InChI=1S/C12H15NO5/c1-7-12(16)11(6-18-9(3)15)10(4-13-7)5-17-8(2)14/h4,16H,5-6H2,1-3H3
InChIKey
IRWPWCJSDJOZPM-UHFFFAOYSA-N
Compound name
[4-(acetyloxymethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

18
Patents

253.09502 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.102296 153.8
[M+Na]+ 276.084238 162.1
[M-H]- 252.087744 155.3
[M+NH4]+ 271.128843 169.3
[M+K]+ 292.058178 161.1
[M+H-H2O]+ 236.092280 147.1
[M+HCOO]- 298.093221 174.1
[M+CH3COO]- 312.108871 193.0
[M+Na-2H]- 274.069686 155.6
[M]+ 253.09447142 159.0
[M]- 253.09556858 159.0
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