CID 5276980

Chembl551235

Structural Information

Molecular Formula
C20H16Cl2N2O4
SMILES
C1=CC(=C(C(=C1)Cl)Cl)CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)O)CCC(=O)N
InChI
InChI=1S/C20H16Cl2N2O4/c21-15-3-1-2-12(18(15)22)8-11-4-5-16-13(9-11)19(26)14(20(27)28)10-24(16)7-6-17(23)25/h1-5,9-10H,6-8H2,(H2,23,25)(H,27,28)
InChIKey
NLLFGVOXJVFWDR-UHFFFAOYSA-N
Compound name
1-(3-amino-3-oxopropyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

25
Patents

418.0487 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.05598 191.5
[M+Na]+ 441.03792 201.7
[M-H]- 417.04142 196.1
[M+NH4]+ 436.08252 202.0
[M+K]+ 457.01186 194.4
[M+H-H2O]+ 401.04596 184.4
[M+HCOO]- 463.04690 200.9
[M+CH3COO]- 477.06255 225.3
[M+Na-2H]- 439.02337 191.2
[M]+ 418.04815 197.1
[M]- 418.04925 197.1
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

patents stripe