CID 135480664

Chembl54508

Structural Information

Molecular Formula

C₈H₆BrN₃O₂

SMILES

C1=COC=C1C2=C(C(=O)NC(=N2)N)Br

InChI

InChI=1S/C8H6BrN3O2/c9-5-6(4-1-2-14-3-4)11-8(10)12-7(5)13/h1-3H,(H3,10,11,12,13)

InChIKey

GOCSAHUUONMTTD-UHFFFAOYSA-N

Compound name

2-amino-5-bromo-4-(furan-3-yl)-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 254.96434 Da
Monoisotopic Mass: 0.3
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]+	255.97162	143.9
[M+Na]+	277.95356	157.4
[M-H]-	253.95706	150.6
[M+NH4]+	272.99816	161.6
[M+K]+	293.92750	146.2
[M+H-H2O]+	237.96160	142.5
[M+HCOO]-	299.96254	164.6
[M+CH3COO]-	313.97819	158.9
[M+Na-2H]-	275.93901	150.9
[M]+	254.96379	161.8
[M]-	254.96489	161.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.