CID 272519

20352-38-9

Structural Information

Molecular Formula
C13H13N5O2
SMILES
CC1=NC=C2CNC(NC2=N1)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C13H13N5O2/c1-8-14-6-10-7-15-12(17-13(10)16-8)9-2-4-11(5-3-9)18(19)20/h2-6,12,15H,7H2,1H3,(H,14,16,17)
InChIKey
LUSZVXAVSCONQE-UHFFFAOYSA-N
Compound name
2-methyl-7-(4-nitrophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.10693 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.11421 159.7
[M+Na]+ 294.09615 166.1
[M-H]- 270.09965 159.3
[M+NH4]+ 289.14075 168.9
[M+K]+ 310.07009 155.6
[M+H-H2O]+ 254.10419 154.0
[M+HCOO]- 316.10513 173.9
[M+CH3COO]- 330.12078 188.4
[M+Na-2H]- 292.08160 168.6
[M]+ 271.10638 152.4
[M]- 271.10748 152.4
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.