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]+ 499.089976 204.7
[M+Na]+ 521.071918 214.7
[M-H]- 497.075424 202.8
[M+NH4]+ 516.116523 214.8
[M+K]+ 537.045858 210.7
[M+H-H2O]+ 481.079960 194.7
[M+HCOO]- 543.080901 220.3
[M+CH3COO]- 557.096551 211.9
[M+Na-2H]- 519.057366 202.2
[M]+ 498.08215142 212.6
[M]- 498.08324858 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.