CID 4462643

441783-22-8

Structural Information

Molecular Formula
C22H20BrN3OS
SMILES
CC1=CC(=C(S1)C)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC(=CC=C4)Br)N)C#N
InChI
InChI=1S/C22H20BrN3OS/c1-12-9-16(13(2)28-12)20-17(11-24)22(25)26(15-6-3-5-14(23)10-15)18-7-4-8-19(27)21(18)20/h3,5-6,9-10,20H,4,7-8,25H2,1-2H3
InChIKey
BVNFRYQRJZISEY-UHFFFAOYSA-N
Compound name
2-amino-1-(3-bromophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

453.05106 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.05834 200.6
[M+Na]+ 476.04028 215.2
[M-H]- 452.04378 209.1
[M+NH4]+ 471.08488 214.1
[M+K]+ 492.01422 198.6
[M+H-H2O]+ 436.04832 192.6
[M+HCOO]- 498.04926 211.6
[M+CH3COO]- 512.06491 210.2
[M+Na-2H]- 474.02573 197.5
[M]+ 453.05051 212.1
[M]- 453.05161 212.1
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.