CID 4665078

311315-58-9

Structural Information

Molecular Formula
C21H19N3OS
SMILES
CC1=CC=C(C=C1)N2C3=C(C(C(=C2N)C#N)C4=CSC=C4)C(=O)CCC3
InChI
InChI=1S/C21H19N3OS/c1-13-5-7-15(8-6-13)24-17-3-2-4-18(25)20(17)19(14-9-10-26-12-14)16(11-22)21(24)23/h5-10,12,19H,2-4,23H2,1H3
InChIKey
IBDDIZOBKVRBAR-UHFFFAOYSA-N
Compound name
2-amino-1-(4-methylphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

361.12488 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.13216 183.7
[M+Na]+ 384.11410 196.7
[M+NH4]+ 379.15870 189.1
[M+K]+ 400.08804 185.2
[M-H]- 360.11760 182.7
[M+Na-2H]- 382.09955 187.8
[M]+ 361.12433 184.9
[M]- 361.12543 184.9
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.