CID 135435155

Chembl294207

Structural Information

Molecular Formula

C₁₂H₁₂BrN₃O₃

SMILES

COC1=CC(=CC(=C1)C2=C(C(=O)NC(=N2)N)Br)OC

InChI

InChI=1S/C12H12BrN3O3/c1-18-7-3-6(4-8(5-7)19-2)10-9(13)11(17)16-12(14)15-10/h3-5H,1-2H3,(H3,14,15,16,17)

InChIKey

YRCCTKMQIARANK-UHFFFAOYSA-N

Compound name

2-amino-5-bromo-4-(3,5-dimethoxyphenyl)-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 325.0062 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]+	326.01348	160.5
[M+Na]+	347.99542	173.4
[M-H]-	323.99892	166.4
[M+NH4]+	343.04002	175.2
[M+K]+	363.96936	160.9
[M+H-H2O]+	308.00346	157.9
[M+HCOO]-	370.00440	179.9
[M+CH3COO]-	384.02005	203.8
[M+Na-2H]-	345.98087	166.0
[M]+	325.00565	180.3
[M]-	325.00675	180.3

Literature stripe

literature stripe

Patent stripe

patents stripe