CID 5277015

Schembl1045195

Structural Information

Molecular Formula
C21H18Cl2N2O4
SMILES
CC(=O)NCCN1C=C(C(=O)C2=C1C=CC(=C2)CC3=C(C(=CC=C3)Cl)Cl)C(=O)O
InChI
InChI=1S/C21H18Cl2N2O4/c1-12(26)24-7-8-25-11-16(21(28)29)20(27)15-10-13(5-6-18(15)25)9-14-3-2-4-17(22)19(14)23/h2-6,10-11H,7-9H2,1H3,(H,24,26)(H,28,29)
InChIKey
GTYRWBQKRNMLPT-UHFFFAOYSA-N
Compound name
1-(2-acetamidoethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

432.06436 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.07164 195.5
[M+Na]+ 455.05358 205.3
[M-H]- 431.05708 200.4
[M+NH4]+ 450.09818 205.8
[M+K]+ 471.02752 198.2
[M+H-H2O]+ 415.06162 188.1
[M+HCOO]- 477.06256 205.2
[M+CH3COO]- 491.07821 228.0
[M+Na-2H]- 453.03903 195.8
[M]+ 432.06381 202.4
[M]- 432.06491 202.4
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.