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]+ 433.13288 212.7
[M+Na]+ 455.11482 220.3
[M-H]- 431.11832 218.5
[M+NH4]+ 450.15942 219.4
[M+K]+ 471.08876 207.4
[M+H-H2O]+ 415.12286 200.3
[M+HCOO]- 477.12380 222.1
[M+CH3COO]- 491.13945 233.8
[M+Na-2H]- 453.10027 212.1
[M]+ 432.12505 204.0
[M]- 432.12615 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.