CID 3043224

Brn 0747940

Structural Information

Molecular Formula

C₉H₁₁N₃O₂

SMILES

CN1C=CC2=C1C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C9H11N3O2/c1-10-5-4-6-7(10)8(13)12(3)9(14)11(6)2/h4-5H,1-3H3

InChIKey

VJEONQKOZGKCAK-UHFFFAOYSA-N

Compound name

1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 18581
Patents: 193.08513 Da
Monoisotopic Mass: -0.1
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]+	194.092406	137.0
[M+Na]+	216.074348	152.0
[M-H]-	192.077854	139.7
[M+NH4]+	211.118953	156.8
[M+K]+	232.048288	148.6
[M+H-H2O]+	176.082390	130.4
[M+HCOO]-	238.083331	160.5
[M+CH3COO]-	252.098981	185.1
[M+Na-2H]-	214.059796	143.0
[M]+	193.08458142	142.9
[M]-	193.08567858	142.9

Literature stripe

literature stripe

Patent stripe

patents stripe