CID 6062002

155271-18-4

Structural Information

Molecular Formula
C16H14N4O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)/C=C/C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C16H14N4O4/c1-19-14-13(15(21)20(2)16(19)22)17-12(18-14)6-4-9-3-5-10-11(7-9)24-8-23-10/h3-7H,8H2,1-2H3,(H,17,18)/b6-4+
InChIKey
AVFMEQZKKIUQAF-GQCTYLIASA-N
Compound name
8-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

326.1015 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.108776 175.4
[M+Na]+ 349.090718 189.2
[M-H]- 325.094224 180.9
[M+NH4]+ 344.135323 187.0
[M+K]+ 365.064658 184.8
[M+H-H2O]+ 309.098760 167.4
[M+HCOO]- 371.099701 192.4
[M+CH3COO]- 385.115351 187.2
[M+Na-2H]- 347.076166 177.4
[M]+ 326.10095142 181.5
[M]- 326.10204858 181.5
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