CID 2910337

441783-27-3

Structural Information

Molecular Formula
C22H20N4O3S
SMILES
CCC1=CC=C(S1)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC(=CC=C4)[N+](=O)[O-])N)C#N
InChI
InChI=1S/C22H20N4O3S/c1-2-15-9-10-19(30-15)20-16(12-23)22(24)25(17-7-4-8-18(27)21(17)20)13-5-3-6-14(11-13)26(28)29/h3,5-6,9-11,20H,2,4,7-8,24H2,1H3
InChIKey
NEVNYNCIMKWCIB-UHFFFAOYSA-N
Compound name
2-amino-4-(5-ethylthiophen-2-yl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

420.1256 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.13288 210.8
[M+Na]+ 443.11482 219.0
[M-H]- 419.11832 217.4
[M+NH4]+ 438.15942 219.9
[M+K]+ 459.08876 206.3
[M+H-H2O]+ 403.12286 199.6
[M+HCOO]- 465.12380 221.5
[M+CH3COO]- 479.13945 230.8
[M+Na-2H]- 441.10027 208.5
[M]+ 420.12505 202.9
[M]- 420.12615 202.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.