CID 448722

Chembl401817

Structural Information

Molecular Formula
C13H20N3O7P2S
SMILES
CC1=NC(=C(C=C1)C[N+]2=CSC(=C2C)CCOP(=O)(O)OP(=O)(O)O)N
InChI
InChI=1S/C13H19N3O7P2S/c1-9-3-4-11(13(14)15-9)7-16-8-26-12(10(16)2)5-6-22-25(20,21)23-24(17,18)19/h3-4,8H,5-7H2,1-2H3,(H4-,14,15,17,18,19,20,21)/p+1
InChIKey
JHNXLHRDUXBCJW-UHFFFAOYSA-O
Compound name
2-[3-[(2-amino-6-methylpyridin-3-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

424.0497 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.05698 185.6
[M+Na]+ 447.03892 190.0
[M-H]- 423.04242 184.3
[M+NH4]+ 442.08352 193.0
[M+K]+ 463.01286 182.7
[M+H-H2O]+ 407.04696 176.1
[M+HCOO]- 469.04790 207.8
[M+CH3COO]- 483.06355 211.0
[M+Na-2H]- 445.02437 187.5
[M]+ 424.04915 188.4
[M]- 424.05025 188.4
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

No patent data available for this compound.