CID 16682984

(acetato)(8-theophyllinyl)mercury

Structural Information

Molecular Formula
C9H10HgN4O4
SMILES
CC(=O)O[Hg]N1C(=O)C=NC2=C1N(C(=O)N2C)C
InChI
InChI=1S/C7H8N4O2.C2H4O2.Hg/c1-10-5-6(11(2)7(10)13)9-4(12)3-8-5;1-2(3)4;/h3H,1-2H3,(H,9,12);1H3,(H,3,4);/q;;+2/p-2
InChIKey
WMZHBFXXMHFCRO-UHFFFAOYSA-L
Compound name
acetyloxy-(1,3-dimethyl-2,5-dioxoimidazo[4,5-b]pyrazin-4-yl)mercury
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.04086 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.048136 188.6
[M+Na]+ 463.030078 201.0
[M-H]- 439.033584 188.4
[M+NH4]+ 458.074683 202.0
[M+K]+ 479.004018 197.2
[M+H-H2O]+ 423.038120 178.8
[M+HCOO]- 485.039061 207.6
[M+CH3COO]- 499.054711 202.3
[M+Na-2H]- 461.015526 189.0
[M]+ 440.04031142 196.6
[M]- 440.04140858 196.6
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.