CID 5277467

Chembl430963

Structural Information

Molecular Formula
C6H9IN2O6P2
SMILES
C1=CC(=NC=C1I)NC(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C6H9IN2O6P2/c7-4-1-2-5(8-3-4)9-6(16(10,11)12)17(13,14)15/h1-3,6H,(H,8,9)(H2,10,11,12)(H2,13,14,15)
InChIKey
CAZODAPNWXQCTM-UHFFFAOYSA-N
Compound name
[[(5-iodopyridin-2-yl)amino]-phosphonomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

393.89807 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.90535 182.7
[M+Na]+ 416.88729 180.6
[M-H]- 392.89079 171.2
[M+NH4]+ 411.93189 189.6
[M+K]+ 432.86123 185.2
[M+H-H2O]+ 376.89533 168.5
[M+HCOO]- 438.89627 202.9
[M+CH3COO]- 452.91192 199.4
[M+Na-2H]- 414.87274 171.5
[M]+ 393.89752 178.6
[M]- 393.89862 178.6
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.