CID 485124

6-chloro-1-ethyl-4-oxo-7-(4-phenyl(1,3-thiazol-2-yl))hydroquinoline-3-carboxylic acid

Structural Information

Molecular Formula
C21H15ClN2O3S
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)C3=NC(=CS3)C4=CC=CC=C4)Cl)C(=O)O
InChI
InChI=1S/C21H15ClN2O3S/c1-2-24-10-15(21(26)27)19(25)14-8-16(22)13(9-18(14)24)20-23-17(11-28-20)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,26,27)
InChIKey
QRRSJNJOOLVIGW-UHFFFAOYSA-N
Compound name
6-chloro-1-ethyl-4-oxo-7-(4-phenyl-1,3-thiazol-2-yl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.0492 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.05648 194.0
[M+Na]+ 433.03842 206.8
[M-H]- 409.04192 202.7
[M+NH4]+ 428.08302 206.0
[M+K]+ 449.01236 198.6
[M+H-H2O]+ 393.04646 186.0
[M+HCOO]- 455.04740 205.6
[M+CH3COO]- 469.06305 204.8
[M+Na-2H]- 431.02387 193.4
[M]+ 410.04865 202.4
[M]- 410.04975 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.