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]+ 330.119676 174.6
[M+Na]+ 352.101618 187.2
[M-H]- 328.105124 179.6
[M+NH4]+ 347.146223 185.9
[M+K]+ 368.075558 177.8
[M+H-H2O]+ 312.109660 169.5
[M+HCOO]- 374.110601 196.5
[M+CH3COO]- 388.126251 205.7
[M+Na-2H]- 350.087066 180.7
[M]+ 329.11185142 179.1
[M]- 329.11294858 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.