CID 135417394

Brn 0612861

Structural Information

Molecular Formula

C₁₃H₁₁N₃O

SMILES

CC1=C2C(=C(N1)C3=CC=CC=C3)N=CNC2=O

InChI

InChI=1S/C13H11N3O/c1-8-10-12(14-7-15-13(10)17)11(16-8)9-5-3-2-4-6-9/h2-7,16H,1H3,(H,14,15,17)

InChIKey

FQAQFLZBSXCODG-UHFFFAOYSA-N

Compound name

5-methyl-7-phenyl-3,6-dihydropyrrolo[3,4-d]pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 225.09021 Da
Monoisotopic Mass: 1.6
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]+	226.097486	148.7
[M+Na]+	248.079428	160.4
[M-H]-	224.082934	151.0
[M+NH4]+	243.124033	164.7
[M+K]+	264.053368	153.5
[M+H-H2O]+	208.087470	140.5
[M+HCOO]-	270.088411	168.8
[M+CH3COO]-	284.104061	161.2
[M+Na-2H]-	246.064876	155.4
[M]+	225.08966142	148.3
[M]-	225.09075858	148.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe