CID 367816

Nsc637881

Structural Information

Molecular Formula
C8H9N5O3
SMILES
CN1C(=O)C2=C(N=CN2)N(C1=O)CC(=O)N
InChI
InChI=1S/C8H9N5O3/c1-12-7(15)5-6(11-3-10-5)13(8(12)16)2-4(9)14/h3H,2H2,1H3,(H2,9,14)(H,10,11)
InChIKey
JENDQXGDRZSJDH-UHFFFAOYSA-N
Compound name
2-(1-methyl-2,6-dioxo-7H-purin-3-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

223.07054 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.07782 145.4
[M+Na]+ 246.05976 158.3
[M-H]- 222.06326 144.9
[M+NH4]+ 241.10436 160.6
[M+K]+ 262.03370 154.1
[M+H-H2O]+ 206.06780 137.8
[M+HCOO]- 268.06874 166.1
[M+CH3COO]- 282.08439 188.3
[M+Na-2H]- 244.04521 150.5
[M]+ 223.06999 147.6
[M]- 223.07109 147.6
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

patents stripe