CID 135480627

Chembl53794

Structural Information

Molecular Formula

C₁₁H₁₀BrN₃O₂

SMILES

COC1=CC=CC=C1C2=C(C(=O)NC(=N2)N)Br

InChI

InChI=1S/C11H10BrN3O2/c1-17-7-5-3-2-4-6(7)9-8(12)10(16)15-11(13)14-9/h2-5H,1H3,(H3,13,14,15,16)

InChIKey

MZYSYNKAXMNKDO-UHFFFAOYSA-N

Compound name

2-amino-5-bromo-4-(2-methoxyphenyl)-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 11
Patents: 294.99564 Da
Monoisotopic Mass: 1.2
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]+	296.00292	153.6
[M+Na]+	317.98486	166.3
[M-H]-	293.98836	159.4
[M+NH4]+	313.02946	169.3
[M+K]+	333.95880	153.4
[M+H-H2O]+	277.99290	151.4
[M+HCOO]-	339.99384	173.2
[M+CH3COO]-	354.00949	197.8
[M+Na-2H]-	315.97031	160.3
[M]+	294.99509	171.4
[M]-	294.99619	171.4

Literature stripe

literature stripe

Patent stripe

patents stripe