CID 4610247

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

Structural Information

Molecular Formula
C23H22N4O3S
SMILES
CC1=C(SC=C1)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=CC(=CC=C4)[N+](=O)[O-])N)C#N
InChI
InChI=1S/C23H22N4O3S/c1-13-7-8-31-21(13)19-16(12-24)22(25)26(14-5-4-6-15(9-14)27(29)30)17-10-23(2,3)11-18(28)20(17)19/h4-9,19H,10-11,25H2,1-3H3
InChIKey
AFWKZIHGAOSTFX-UHFFFAOYSA-N
Compound name
2-amino-7,7-dimethyl-4-(3-methylthiophen-2-yl)-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
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 194.7
[M+Na]+ 457.13049 207.0
[M+NH4]+ 452.17509 199.7
[M+K]+ 473.10443 197.5
[M-H]- 433.13399 193.9
[M+Na-2H]- 455.11594 198.8
[M]+ 434.14072 195.8
[M]- 434.14182 195.8
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.