CID 5122008

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

Structural Information

Molecular Formula
C23H22N4O3S
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])N2C3=C(C(C(=C2N)C#N)C4=C(SC(=C4)C)C)C(=O)CCC3
InChI
InChI=1S/C23H22N4O3S/c1-12-7-8-15(27(29)30)10-19(12)26-18-5-4-6-20(28)22(18)21(17(11-24)23(26)25)16-9-13(2)31-14(16)3/h7-10,21H,4-6,25H2,1-3H3
InChIKey
PCZLDIGQLFHPDS-UHFFFAOYSA-N
Compound name
2-amino-4-(2,5-dimethylthiophen-3-yl)-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

434.14127 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.14855 197.6
[M+Na]+ 457.13049 210.2
[M+NH4]+ 452.17509 201.4
[M+K]+ 473.10443 202.2
[M-H]- 433.13399 197.1
[M+Na-2H]- 455.11594 199.9
[M]+ 434.14072 198.7
[M]- 434.14182 198.7
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.