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 200.7
[M+Na]+ 488.04028 213.7
[M-H]- 464.04378 208.0
[M+NH4]+ 483.08488 211.5
[M+K]+ 504.01422 196.8
[M+H-H2O]+ 448.04832 191.6
[M+HCOO]- 510.04926 210.4
[M+CH3COO]- 524.06491 209.2
[M+Na-2H]- 486.02573 200.1
[M]+ 465.05051 211.0
[M]- 465.05161 211.0
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.