CID 155559421

Chembl4563238

Structural Information

Molecular Formula
C17H13ClN2O3
SMILES
COC1=CC=C(C=C1)CNC2=C(C(=O)C3=C(C2=O)N=CC=C3)Cl
InChI
InChI=1S/C17H13ClN2O3/c1-23-11-6-4-10(5-7-11)9-20-15-13(18)16(21)12-3-2-8-19-14(12)17(15)22/h2-8,20H,9H2,1H3
InChIKey
PMDHNNSJWMUBHN-UHFFFAOYSA-N
Compound name
6-chloro-7-[(4-methoxyphenyl)methylamino]quinoline-5,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.06146 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.06874 172.7
[M+Na]+ 351.05068 183.1
[M-H]- 327.05418 179.4
[M+NH4]+ 346.09528 187.2
[M+K]+ 367.02462 177.0
[M+H-H2O]+ 311.05872 164.4
[M+HCOO]- 373.05966 190.4
[M+CH3COO]- 387.07531 210.9
[M+Na-2H]- 349.03613 177.8
[M]+ 328.06091 177.1
[M]- 328.06201 177.1
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.