CID 5277013

Chembl561437

Structural Information

Molecular Formula
C19H16Cl2N2O3
SMILES
C1=CC(=C(C(=C1)Cl)Cl)CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)O)CCN
InChI
InChI=1S/C19H16Cl2N2O3/c20-15-3-1-2-12(17(15)21)8-11-4-5-16-13(9-11)18(24)14(19(25)26)10-23(16)7-6-22/h1-5,9-10H,6-8,22H2,(H,25,26)
InChIKey
DWJZYCRBKJQBIA-UHFFFAOYSA-N
Compound name
1-(2-aminoethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

25
Patents

390.0538 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.06108 186.7
[M+Na]+ 413.04302 197.6
[M-H]- 389.04652 191.2
[M+NH4]+ 408.08762 198.6
[M+K]+ 429.01696 189.7
[M+H-H2O]+ 373.05106 179.6
[M+HCOO]- 435.05200 197.0
[M+CH3COO]- 449.06765 220.0
[M+Na-2H]- 411.02847 187.7
[M]+ 390.05325 191.7
[M]- 390.05435 191.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.