CID 3863851

Ethyl 2-amino-1-(4-chlorophenyl)-5-oxo-4-(2-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

Structural Information

Molecular Formula
C22H21ClN2O3S
SMILES
CCOC(=O)C1=C(N(C2=C(C1C3=CC=CS3)C(=O)CCC2)C4=CC=C(C=C4)Cl)N
InChI
InChI=1S/C22H21ClN2O3S/c1-2-28-22(27)20-19(17-7-4-12-29-17)18-15(5-3-6-16(18)26)25(21(20)24)14-10-8-13(23)9-11-14/h4,7-12,19H,2-3,5-6,24H2,1H3
InChIKey
QANQLICHDMFPKV-UHFFFAOYSA-N
Compound name
ethyl 2-amino-1-(4-chlorophenyl)-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.09613 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.10341 201.2
[M+Na]+ 451.08535 209.2
[M-H]- 427.08885 210.1
[M+NH4]+ 446.12995 213.6
[M+K]+ 467.05929 202.2
[M+H-H2O]+ 411.09339 193.6
[M+HCOO]- 473.09433 210.1
[M+CH3COO]- 487.10998 210.2
[M+Na-2H]- 449.07080 197.0
[M]+ 428.09558 204.2
[M]- 428.09668 204.2
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.