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

literature stripe

Patent stripe

patents stripe