CID 5276977

Chembl561100

Structural Information

Molecular Formula
C20H15Cl2NO5
SMILES
C1=CC(=C(C(=C1)Cl)Cl)CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)O)CCC(=O)O
InChI
InChI=1S/C20H15Cl2NO5/c21-15-3-1-2-12(18(15)22)8-11-4-5-16-13(9-11)19(26)14(20(27)28)10-23(16)7-6-17(24)25/h1-5,9-10H,6-8H2,(H,24,25)(H,27,28)
InChIKey
YUKIZQHXWJBIDQ-UHFFFAOYSA-N
Compound name
1-(2-carboxyethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

24
Patents

419.0327 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.03998 187.6
[M+Na]+ 442.02192 198.1
[M-H]- 418.02542 191.6
[M+NH4]+ 437.06652 198.0
[M+K]+ 457.99586 191.1
[M+H-H2O]+ 402.02996 180.9
[M+HCOO]- 464.03090 195.4
[M+CH3COO]- 478.04655 220.7
[M+Na-2H]- 440.00737 187.8
[M]+ 419.03215 194.5
[M]- 419.03325 194.5
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