CID 3069972

85592-06-9

Structural Information

Molecular Formula
C12H13N5O2
SMILES
CC1=CN2C3=C(N=C2N1CC=C)N(C(=O)NC3=O)C
InChI
InChI=1S/C12H13N5O2/c1-4-5-16-7(2)6-17-8-9(13-11(16)17)15(3)12(19)14-10(8)18/h4,6H,1,5H2,2-3H3,(H,14,18,19)
InChIKey
DGPFMXPLAMFWKP-UHFFFAOYSA-N
Compound name
4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.10693 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.11421 159.4
[M+Na]+ 282.09615 175.7
[M-H]- 258.09965 159.9
[M+NH4]+ 277.14075 175.8
[M+K]+ 298.07009 169.2
[M+H-H2O]+ 242.10419 151.9
[M+HCOO]- 304.10513 179.5
[M+CH3COO]- 318.12078 172.5
[M+Na-2H]- 280.08160 162.7
[M]+ 259.10638 166.2
[M]- 259.10748 166.2
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.