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 181.4
[M+Na]+ 362.11144 188.4
[M-H]- 338.11494 180.9
[M+NH4]+ 357.15604 189.3
[M+K]+ 378.08538 179.0
[M+H-H2O]+ 322.11948 172.4
[M+HCOO]- 384.12042 202.8
[M+CH3COO]- 398.13607 202.3
[M+Na-2H]- 360.09689 185.4
[M]+ 339.12167 181.6
[M]- 339.12277 181.6
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.