CID 839605

155581-78-5

Structural Information

Molecular Formula
C14H13N5O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)[N+](=O)[O-])CC3=CC=CC=C3
InChI
InChI=1S/C14H13N5O4/c1-16-11-10(12(20)17(2)14(16)21)18(13(15-11)19(22)23)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKey
QXODFOCFKAUFBE-UHFFFAOYSA-N
Compound name
7-benzyl-1,3-dimethyl-8-nitropurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.09674 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.10402 167.9
[M+Na]+ 338.08596 184.2
[M+NH4]+ 333.13056 173.1
[M+K]+ 354.05990 182.9
[M-H]- 314.08946 170.4
[M+Na-2H]- 336.07141 174.2
[M]+ 315.09619 170.7
[M]- 315.09729 170.7
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.