CID 25245688

Pyrithiamine phosphate

Structural Information

Molecular Formula
C14H20N4O4P
SMILES
CC1=C(C=CC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O
InChI
InChI=1S/C14H19N4O4P/c1-10-12(5-7-22-23(19,20)21)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8H,5,7,9H2,1-2H3,(H3-,15,16,17,19,20,21)/p+1
InChIKey
NEWJDFMMVWTGEX-UHFFFAOYSA-O
Compound name
2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium-3-yl]ethyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.12222 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.12950 175.9
[M+Na]+ 362.11144 188.7
[M+NH4]+ 357.15604 180.3
[M+K]+ 378.08538 186.0
[M-H]- 338.11494 177.3
[M+Na-2H]- 360.09689 181.4
[M]+ 339.12167 178.0
[M]- 339.12277 178.0
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

No patent data available for this compound.