CID 4013868

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

Structural Information

Molecular Formula
C20H15BrN4O3S
SMILES
C1CC2=C(C(C(=C(N2C3=CC=C(C=C3)[N+](=O)[O-])N)C#N)C4=CC=C(S4)Br)C(=O)C1
InChI
InChI=1S/C20H15BrN4O3S/c21-17-9-8-16(29-17)18-13(10-22)20(23)24(14-2-1-3-15(26)19(14)18)11-4-6-12(7-5-11)25(27)28/h4-9,18H,1-3,23H2
InChIKey
IYFQTAQPVOBIHS-UHFFFAOYSA-N
Compound name
2-amino-4-(5-bromothiophen-2-yl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

470.00482 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.01210 190.2
[M+Na]+ 492.99404 193.9
[M+NH4]+ 488.03864 191.5
[M+K]+ 508.96798 191.9
[M-H]- 468.99754 188.5
[M+Na-2H]- 490.97949 190.7
[M]+ 470.00427 188.8
[M]- 470.00537 188.8
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.