CID 135435165

Chembl300695

Structural Information

Molecular Formula

C₁₃H₉ClN₄O

SMILES

C1=CC=C2C(=C1)C=CC(=N2)C3=C(C(=O)NC(=N3)N)Cl

InChI

InChI=1S/C13H9ClN4O/c14-10-11(17-13(15)18-12(10)19)9-6-5-7-3-1-2-4-8(7)16-9/h1-6H,(H3,15,17,18,19)

InChIKey

BSZMIQSGOFLHKP-UHFFFAOYSA-N

Compound name

2-amino-5-chloro-4-quinolin-2-yl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 272.04648 Da
Monoisotopic Mass: 1.5
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]+	273.053756	159.2
[M+Na]+	295.035698	171.1
[M-H]-	271.039204	161.7
[M+NH4]+	290.080303	172.3
[M+K]+	311.009638	163.1
[M+H-H2O]+	255.043740	150.3
[M+HCOO]-	317.044681	174.1
[M+CH3COO]-	331.060331	170.5
[M+Na-2H]-	293.021146	166.6
[M]+	272.04593142	159.1
[M]-	272.04702858	159.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.