CID 4080812

2-amino-1-(4-chloro-2-nitrophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

Structural Information

Molecular Formula
C22H19ClN4O3S
SMILES
CC1=CC(=C(S1)C)C2C(=C(N(C3=C2C(=O)CCC3)C4=C(C=C(C=C4)Cl)[N+](=O)[O-])N)C#N
InChI
InChI=1S/C22H19ClN4O3S/c1-11-8-14(12(2)31-11)20-15(10-24)22(25)26(17-4-3-5-19(28)21(17)20)16-7-6-13(23)9-18(16)27(29)30/h6-9,20H,3-5,25H2,1-2H3
InChIKey
NCUWCGGRVODXAL-UHFFFAOYSA-N
Compound name
2-amino-1-(4-chloro-2-nitrophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

454.08664 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.09392 198.6
[M+Na]+ 477.07586 212.0
[M+NH4]+ 472.12046 202.8
[M+K]+ 493.04980 203.5
[M-H]- 453.07936 198.2
[M+Na-2H]- 475.06131 201.2
[M]+ 454.08609 200.2
[M]- 454.08719 200.2
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

No patent data available for this compound.