CID 4252655

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

Structural Information

Molecular Formula
C22H20N4O3S
SMILES
CC1=CC(=C(S1)C)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC(=CC=C4)[N+](=O)[O-])N)C#N
InChI
InChI=1S/C22H20N4O3S/c1-12-9-16(13(2)30-12)20-17(11-23)22(24)25(18-7-4-8-19(27)21(18)20)14-5-3-6-15(10-14)26(28)29/h3,5-6,9-10,20H,4,7-8,24H2,1-2H3
InChIKey
AGFKIJXKWDQITK-UHFFFAOYSA-N
Compound name
2-amino-4-(2,5-dimethylthiophen-3-yl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

420.1256 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.13288 193.8
[M+Na]+ 443.11482 206.3
[M+NH4]+ 438.15942 197.8
[M+K]+ 459.08876 198.3
[M-H]- 419.11832 193.2
[M+Na-2H]- 441.10027 196.5
[M]+ 420.12505 194.9
[M]- 420.12615 194.9
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.