CID 3955246

339335-27-2

Structural Information

Molecular Formula
C23H20BrN3OS
SMILES
CSC1=CC=C(C=C1)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC=C(C=C4)Br)N)C#N
InChI
InChI=1S/C23H20BrN3OS/c1-29-17-11-5-14(6-12-17)21-18(13-25)23(26)27(16-9-7-15(24)8-10-16)19-3-2-4-20(28)22(19)21/h5-12,21H,2-4,26H2,1H3
InChIKey
PTMAVHALESPMDX-UHFFFAOYSA-N
Compound name
2-amino-1-(4-bromophenyl)-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.05106 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.05834 188.0
[M+Na]+ 488.04028 193.7
[M+NH4]+ 483.08488 190.3
[M+K]+ 504.01422 186.8
[M-H]- 464.04378 186.8
[M+Na-2H]- 486.02573 190.6
[M]+ 465.05051 187.3
[M]- 465.05161 187.3
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.