CID 503428

6-amino-1-{[2-(phosphinomethoxy)ethoxy]methyl}-5h-imidazo[5,4-e]1,3-diazepine-4,8-dione

Structural Information

Molecular Formula
C10H14N5O4P
SMILES
C1=NC2=C(N1COCCOCP)C(=O)NC(=NC2=O)N
InChI
InChI=1S/C10H14N5O4P/c11-10-13-8(16)6-7(9(17)14-10)15(3-12-6)4-18-1-2-19-5-20/h3H,1-2,4-5,20H2,(H3,11,13,14,16,17)
InChIKey
CXDICYZKNDTZLR-UHFFFAOYSA-N
Compound name
6-amino-1-[2-(phosphanylmethoxy)ethoxymethyl]-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

299.07834 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.08562 162.7
[M+Na]+ 322.06756 171.7
[M-H]- 298.07106 162.1
[M+NH4]+ 317.11216 174.3
[M+K]+ 338.04150 173.5
[M+H-H2O]+ 282.07560 150.2
[M+HCOO]- 344.07654 187.5
[M+CH3COO]- 358.09219 203.5
[M+Na-2H]- 320.05301 163.9
[M]+ 299.07779 165.4
[M]- 299.07889 165.4
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.