CID 64126

Mercuric-8,8-dicaffeine

Structural Information

Molecular Formula
C16H18HgN8O4
SMILES
CN1C2=C(N=C1[Hg]C3=NC4=C(N3C)C(=O)N(C(=O)N4C)C)N(C(=O)N(C2=O)C)C
InChI
InChI=1S/2C8H9N4O2.Hg/c2*1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h2*1-3H3;
InChIKey
WEVBMEJITOWWPX-UHFFFAOYSA-N
Compound name
bis(1,3,7-trimethyl-2,6-dioxopurin-8-yl)mercury
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.1157 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.12298 229.4
[M+Na]+ 611.10492 245.6
[M+NH4]+ 606.14952 230.5
[M+K]+ 627.07886 243.2
[M-H]- 587.10842 227.8
[M+Na-2H]- 609.09037 229.1
[M]+ 588.11515 231.0
[M]- 588.11625 231.0
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.