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 221.3
[M+Na]+ 489.10256 229.5
[M-H]- 465.10606 227.7
[M+NH4]+ 484.14716 229.3
[M+K]+ 505.07650 216.5
[M+H-H2O]+ 449.11060 211.0
[M+HCOO]- 511.11154 226.7
[M+CH3COO]- 525.12719 237.8
[M+Na-2H]- 487.08801 218.0
[M]+ 466.11279 214.8
[M]- 466.11389 214.8
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.