CID 155545156

Chembl4529410

Structural Information

Molecular Formula
C13H9ClN2O2
SMILES
CC1=NC2=C(C=C1)C(=O)C(=C(C2=O)NCC#C)Cl
InChI
InChI=1S/C13H9ClN2O2/c1-3-6-15-11-9(14)12(17)8-5-4-7(2)16-10(8)13(11)18/h1,4-5,15H,6H2,2H3
InChIKey
JHICJYSAHGTQQC-UHFFFAOYSA-N
Compound name
6-chloro-2-methyl-7-(prop-2-ynylamino)quinoline-5,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

260.03525 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.04253 156.1
[M+Na]+ 283.02447 169.5
[M-H]- 259.02797 158.0
[M+NH4]+ 278.06907 171.8
[M+K]+ 298.99841 161.8
[M+H-H2O]+ 243.03251 144.3
[M+HCOO]- 305.03345 168.3
[M+CH3COO]- 319.04910 205.4
[M+Na-2H]- 281.00992 159.5
[M]+ 260.03470 153.4
[M]- 260.03580 153.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.