CID 3466420

441783-23-9

Structural Information

Molecular Formula
C22H20BrN3OS
SMILES
CCC1=CC=C(S1)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC(=CC=C4)Br)N)C#N
InChI
InChI=1S/C22H20BrN3OS/c1-2-15-9-10-19(28-15)20-16(12-24)22(25)26(14-6-3-5-13(23)11-14)17-7-4-8-18(27)21(17)20/h3,5-6,9-11,20H,2,4,7-8,25H2,1H3
InChIKey
MGEQWAVUZLEUGN-UHFFFAOYSA-N
Compound name
2-amino-1-(3-bromophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
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 200.3
[M+Na]+ 476.04028 214.3
[M-H]- 452.04378 208.4
[M+NH4]+ 471.08488 213.5
[M+K]+ 492.01422 197.5
[M+H-H2O]+ 436.04832 192.1
[M+HCOO]- 498.04926 211.3
[M+CH3COO]- 512.06491 209.6
[M+Na-2H]- 474.02573 197.7
[M]+ 453.05051 211.4
[M]- 453.05161 211.4
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.