CID 141754777

Chembl4457262

Structural Information

Molecular Formula
C12H7ClN2O2
SMILES
C#CCNC1=C(C(=O)C2=C(C1=O)N=CC=C2)Cl
InChI
InChI=1S/C12H7ClN2O2/c1-2-5-14-10-8(13)11(16)7-4-3-6-15-9(7)12(10)17/h1,3-4,6,14H,5H2
InChIKey
RBRLYEQXXFUMDH-UHFFFAOYSA-N
Compound name
6-chloro-7-(prop-2-ynylamino)quinoline-5,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

246.0196 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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

patents stripe