CID 3283185

441783-00-2

Structural Information

Molecular Formula
C22H19ClN4O3S
SMILES
CCC1=CC=C(S1)C2C(=C(N(C3=C2C(=O)CCC3)C4=C(C=C(C=C4)[N+](=O)[O-])Cl)N)C#N
InChI
InChI=1S/C22H19ClN4O3S/c1-2-13-7-9-19(31-13)20-14(11-24)22(25)26(17-4-3-5-18(28)21(17)20)16-8-6-12(27(29)30)10-15(16)23/h6-10,20H,2-5,25H2,1H3
InChIKey
YQUYWLLEWZZACO-UHFFFAOYSA-N
Compound name
2-amino-1-(2-chloro-4-nitrophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.08664 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.09392 219.4
[M+Na]+ 477.07586 228.7
[M-H]- 453.07936 225.9
[M+NH4]+ 472.12046 228.2
[M+K]+ 493.04980 215.1
[M+H-H2O]+ 437.08390 209.2
[M+HCOO]- 499.08484 225.9
[M+CH3COO]- 513.10049 235.0
[M+Na-2H]- 475.06131 215.8
[M]+ 454.08609 213.9
[M]- 454.08719 213.9
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.