CID 503438

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

Structural Information

Molecular Formula
C9H11N5O4
SMILES
C1=NC2=C(N1COCCO)C(=O)NC(=NC2=O)N
InChI
InChI=1S/C9H11N5O4/c10-9-12-7(16)5-6(8(17)13-9)14(3-11-5)4-18-2-1-15/h3,15H,1-2,4H2,(H3,10,12,13,16,17)
InChIKey
ZZHJNMIUWROBRH-UHFFFAOYSA-N
Compound name
6-amino-1-(2-hydroxyethoxymethyl)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

253.0811 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.08838 152.2
[M+Na]+ 276.07032 162.6
[M-H]- 252.07382 151.9
[M+NH4]+ 271.11492 164.7
[M+K]+ 292.04426 163.4
[M+H-H2O]+ 236.07836 142.5
[M+HCOO]- 298.07930 171.5
[M+CH3COO]- 312.09495 192.2
[M+Na-2H]- 274.05577 157.1
[M]+ 253.08055 152.3
[M]- 253.08165 152.3
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.