CID 4997073

2-amino-1-(4-methoxyphenyl)-5-oxo-4-(3-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Structural Information

Molecular Formula
C21H19N3O2S
SMILES
COC1=CC=C(C=C1)N2C3=C(C(C(=C2N)C#N)C4=CSC=C4)C(=O)CCC3
InChI
InChI=1S/C21H19N3O2S/c1-26-15-7-5-14(6-8-15)24-17-3-2-4-18(25)20(17)19(13-9-10-27-12-13)16(11-22)21(24)23/h5-10,12,19H,2-4,23H2,1H3
InChIKey
NDFIYAGDHYAKGA-UHFFFAOYSA-N
Compound name
2-amino-1-(4-methoxyphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.1198 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.12708 186.6
[M+Na]+ 400.10902 199.1
[M+NH4]+ 395.15362 191.4
[M+K]+ 416.08296 188.1
[M-H]- 376.11252 185.1
[M+Na-2H]- 398.09447 190.3
[M]+ 377.11925 187.6
[M]- 377.12035 187.6
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.