CID 3656295

311790-22-4

Structural Information

Molecular Formula
C23H20N4O3S
SMILES
CSC1=CC=C(C=C1)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC=C(C=C4)[N+](=O)[O-])N)C#N
InChI
InChI=1S/C23H20N4O3S/c1-31-17-11-5-14(6-12-17)21-18(13-24)23(25)26(19-3-2-4-20(28)22(19)21)15-7-9-16(10-8-15)27(29)30/h5-12,21H,2-4,25H2,1H3
InChIKey
FFYBOWNKHZBBFB-UHFFFAOYSA-N
Compound name
2-amino-4-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.1256 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.132876 212.7
[M+Na]+ 455.114818 220.3
[M-H]- 431.118324 218.5
[M+NH4]+ 450.159423 219.4
[M+K]+ 471.088758 207.4
[M+H-H2O]+ 415.122860 200.3
[M+HCOO]- 477.123801 222.1
[M+CH3COO]- 491.139451 233.8
[M+Na-2H]- 453.100266 212.1
[M]+ 432.12505142 204.0
[M]- 432.12614858 204.0
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.