CID 135435130

Chembl54986

Structural Information

Molecular Formula

C₁₃H₁₄ClN₃O₂

SMILES

CCCOC1=CC=CC(=C1)C2=C(C(=O)NC(=N2)N)Cl

InChI

InChI=1S/C13H14ClN3O2/c1-2-6-19-9-5-3-4-8(7-9)11-10(14)12(18)17-13(15)16-11/h3-5,7H,2,6H2,1H3,(H3,15,16,17,18)

InChIKey

SUGLSVRAIXNUJC-UHFFFAOYSA-N

Compound name

2-amino-5-chloro-4-(3-propoxyphenyl)-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 11
Patents: 279.07745 Da
Monoisotopic Mass: 2.0
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]+	280.08473	161.4
[M+Na]+	302.06667	171.8
[M-H]-	278.07017	164.3
[M+NH4]+	297.11127	174.9
[M+K]+	318.04061	165.3
[M+H-H2O]+	262.07471	153.4
[M+HCOO]-	324.07565	178.3
[M+CH3COO]-	338.09130	198.0
[M+Na-2H]-	300.05212	165.6
[M]+	279.07690	163.4
[M]-	279.07800	163.4

Literature stripe

literature stripe

Patent stripe

patents stripe