CID 3044519

Brn 0692739

Structural Information

Molecular Formula
C14H11N3O4
SMILES
COC(=O)C1=C2C(=C(N1)C3=CC=CC=C3)NC(=O)NC2=O
InChI
InChI=1S/C14H11N3O4/c1-21-13(19)11-8-10(16-14(20)17-12(8)18)9(15-11)7-5-3-2-4-6-7/h2-6,15H,1H3,(H2,16,17,18,20)
InChIKey
YBPAFOUYXRFWOW-UHFFFAOYSA-N
Compound name
methyl 2,4-dioxo-7-phenyl-1,6-dihydropyrrolo[3,4-d]pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

285.07495 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.08223 161.5
[M+Na]+ 308.06417 172.8
[M-H]- 284.06767 163.1
[M+NH4]+ 303.10877 174.1
[M+K]+ 324.03811 166.3
[M+H-H2O]+ 268.07221 153.5
[M+HCOO]- 330.07315 179.6
[M+CH3COO]- 344.08880 172.7
[M+Na-2H]- 306.04962 165.6
[M]+ 285.07440 162.1
[M]- 285.07550 162.1
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

patents stripe