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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	286.082226	161.5
[M+Na]+	308.064168	172.8
[M-H]-	284.067674	163.1
[M+NH4]+	303.108773	174.1
[M+K]+	324.038108	166.3
[M+H-H2O]+	268.072210	153.5
[M+HCOO]-	330.073151	179.6
[M+CH3COO]-	344.088801	172.7
[M+Na-2H]-	306.049616	165.6
[M]+	285.07440142	162.1
[M]-	285.07549858	162.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe