CID 4171977

476483-27-9

Structural Information

Molecular Formula
C22H20N4O3S2
SMILES
CC1=CC(=C(S1)SC)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC(=CC=C4)[N+](=O)[O-])N)C#N
InChI
InChI=1S/C22H20N4O3S2/c1-12-9-15(22(30-2)31-12)19-16(11-23)21(24)25(17-7-4-8-18(27)20(17)19)13-5-3-6-14(10-13)26(28)29/h3,5-6,9-10,19H,4,7-8,24H2,1-2H3
InChIKey
CTDXBFYIFIHKHE-UHFFFAOYSA-N
Compound name
2-amino-4-(5-methyl-2-methylsulfanylthiophen-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

452.0977 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.10498 191.4
[M+Na]+ 475.08692 203.1
[M+NH4]+ 470.13152 195.6
[M+K]+ 491.06086 194.0
[M-H]- 451.09042 190.9
[M+Na-2H]- 473.07237 194.4
[M]+ 452.09715 192.8
[M]- 452.09825 192.8
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.