CID 5182700

476483-32-6

Structural Information

Molecular Formula
C23H22N4O3S2
SMILES
CCSC1=C(C=CS1)C2C(=C(N(C3=C2C(=O)CCC3)C4=C(C=CC(=C4)[N+](=O)[O-])C)N)C#N
InChI
InChI=1S/C23H22N4O3S2/c1-3-31-23-15(9-10-32-23)20-16(12-24)22(25)26(17-5-4-6-19(28)21(17)20)18-11-14(27(29)30)8-7-13(18)2/h7-11,20H,3-6,25H2,1-2H3
InChIKey
NCMGZVQDGYWTMA-UHFFFAOYSA-N
Compound name
2-amino-4-(2-ethylsulfanylthiophen-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

0
References

0
Patents

466.11334 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.12062 195.1
[M+Na]+ 489.10256 206.6
[M+NH4]+ 484.14716 199.1
[M+K]+ 505.07650 197.3
[M-H]- 465.10606 194.6
[M+Na-2H]- 487.08801 197.9
[M]+ 466.11279 196.5
[M]- 466.11389 196.5
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.