CID 135435164

Chembl300798

Structural Information

Molecular Formula

C₈H₆ClN₃O₂

SMILES

C1=COC(=C1)C2=C(C(=O)NC(=N2)N)Cl

InChI

InChI=1S/C8H6ClN3O2/c9-5-6(4-2-1-3-14-4)11-8(10)12-7(5)13/h1-3H,(H3,10,11,12,13)

InChIKey

GQFVMLWNFXYYQK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 211.01485 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]+	212.02213	141.1
[M+Na]+	234.00407	152.7
[M-H]-	210.00757	145.1
[M+NH4]+	229.04867	157.6
[M+K]+	249.97801	148.3
[M+H-H2O]+	194.01211	134.2
[M+HCOO]-	256.01305	159.4
[M+CH3COO]-	270.02870	154.6
[M+Na-2H]-	231.98952	146.5
[M]+	211.01430	142.1
[M]-	211.01540	142.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.