CID 4059246

477333-80-5

Structural Information

Molecular Formula
C15H15N5O4
SMILES
CC1=CC=C(C=C1)CN2C3=C(N=C2[N+](=O)[O-])N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C15H15N5O4/c1-9-4-6-10(7-5-9)8-19-11-12(16-14(19)20(23)24)17(2)15(22)18(3)13(11)21/h4-7H,8H2,1-3H3
InChIKey
FRQROSSAPPJVJI-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-nitropurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.1124 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.11968 174.6
[M+Na]+ 352.10162 187.2
[M-H]- 328.10512 179.6
[M+NH4]+ 347.14622 185.9
[M+K]+ 368.07556 177.8
[M+H-H2O]+ 312.10966 169.5
[M+HCOO]- 374.11060 196.5
[M+CH3COO]- 388.12625 205.7
[M+Na-2H]- 350.08707 180.7
[M]+ 329.11185 179.1
[M]- 329.11295 179.1
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.