CID 16683626

Nsc19903

Structural Information

Molecular Formula
C12H16HgN4O5
SMILES
CC(=O)O[Hg]CC(CN1C(=O)C2=C(N=CN2C)N(C1=O)C)O
InChI
InChI=1S/C10H13N4O3.C2H4O2.Hg/c1-6(15)4-14-9(16)7-8(11-5-12(7)2)13(3)10(14)17;1-2(3)4;/h5-6,15H,1,4H2,2-3H3;1H3,(H,3,4);/q;;+1/p-1
InChIKey
MTGCHKZZBOQQPN-UHFFFAOYSA-M
Compound name
acetyloxy-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxypropyl]mercury
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.0827 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.08998 204.7
[M+Na]+ 521.07192 214.7
[M-H]- 497.07542 202.8
[M+NH4]+ 516.11652 214.8
[M+K]+ 537.04586 210.7
[M+H-H2O]+ 481.07996 194.7
[M+HCOO]- 543.08090 220.3
[M+CH3COO]- 557.09655 211.9
[M+Na-2H]- 519.05737 202.2
[M]+ 498.08215 212.6
[M]- 498.08325 212.6
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.