CID 217946

39929-82-3

Structural Information

Molecular Formula
C13H11N3O2
SMILES
CN1C(=O)C2=C(NC=C2)N(C1=O)C3=CC=CC=C3
InChI
InChI=1S/C13H11N3O2/c1-15-12(17)10-7-8-14-11(10)16(13(15)18)9-5-3-2-4-6-9/h2-8,14H,1H3
InChIKey
GFVCZLFKZPOOQK-UHFFFAOYSA-N
Compound name
3-methyl-1-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.08513 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.092406 151.3
[M+Na]+ 264.074348 164.4
[M-H]- 240.077854 155.4
[M+NH4]+ 259.118953 167.5
[M+K]+ 280.048288 158.4
[M+H-H2O]+ 224.082390 142.9
[M+HCOO]- 286.083331 173.2
[M+CH3COO]- 300.098981 164.6
[M+Na-2H]- 262.059796 157.6
[M]+ 241.08458142 153.7
[M]- 241.08567858 153.7
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.