CID 3055765

Brn 1164480

Structural Information

Molecular Formula
C13H11N5O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)C3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C13H11N5O4/c1-15-11-10(12(19)16(2)13(15)20)17(7-14-11)8-5-3-4-6-9(8)18(21)22/h3-7H,1-2H3
InChIKey
AWIVQTBVNQOGFV-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-(2-nitrophenyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.08112 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.08840 164.9
[M+Na]+ 324.07034 177.4
[M-H]- 300.07384 169.8
[M+NH4]+ 319.11494 177.0
[M+K]+ 340.04428 168.5
[M+H-H2O]+ 284.07838 159.8
[M+HCOO]- 346.07932 187.5
[M+CH3COO]- 360.09497 198.6
[M+Na-2H]- 322.05579 172.7
[M]+ 301.08057 168.3
[M]- 301.08167 168.3
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.