CID 155548329

Chembl4536030

Structural Information

Molecular Formula

C₁₂H₇ClN₂O₂

SMILES

C#CCNC1=C(C(=O)C2=C(C1=O)C=CC=N2)Cl

InChI

InChI=1S/C12H7ClN2O2/c1-2-5-14-10-8(13)12(17)9-7(11(10)16)4-3-6-15-9/h1,3-4,6,14H,5H2

InChIKey

FFWSNVDDZJUOQH-UHFFFAOYSA-N

Compound name

7-chloro-6-(prop-2-ynylamino)quinoline-5,8-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 246.0196 Da
Monoisotopic Mass: 1.9
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]+	247.02688	152.2
[M+Na]+	269.00882	165.3
[M-H]-	245.01232	153.9
[M+NH4]+	264.05342	168.2
[M+K]+	284.98276	157.6
[M+H-H2O]+	229.01686	140.4
[M+HCOO]-	291.01780	164.8
[M+CH3COO]-	305.03345	201.5
[M+Na-2H]-	266.99427	156.8
[M]+	246.01905	148.8
[M]-	246.02015	148.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.