CID 503429

2-(6-amino-4,8-dioxo-7h-imidazo[4,5-e][1,3]diazepin-3-yl)ethoxymethylphosphonic acid

Structural Information

Molecular Formula
C9H12N5O6P
SMILES
C1=NC2=C(N1CCOCP(=O)(O)O)C(=O)NC(=NC2=O)N
InChI
InChI=1S/C9H12N5O6P/c10-9-12-7(15)5-6(8(16)13-9)14(3-11-5)1-2-20-4-21(17,18)19/h3H,1-2,4H2,(H2,17,18,19)(H3,10,12,13,15,16)
InChIKey
JCGMLVMDXOSEQL-UHFFFAOYSA-N
Compound name
2-(6-amino-4,8-dioxo-7H-imidazo[4,5-e][1,3]diazepin-1-yl)ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

317.05252 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.05980 167.6
[M+Na]+ 340.04174 175.8
[M-H]- 316.04524 165.1
[M+NH4]+ 335.08634 176.9
[M+K]+ 356.01568 178.3
[M+H-H2O]+ 300.04978 156.0
[M+HCOO]- 362.05072 188.6
[M+CH3COO]- 376.06637 200.8
[M+Na-2H]- 338.02719 169.7
[M]+ 317.05197 167.6
[M]- 317.05307 167.6
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.