CID 5123217

476483-44-0

Structural Information

Molecular Formula
C22H20BrN3OS2
SMILES
CC1=CC(=C(S1)SC)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC=C(C=C4)Br)N)C#N
InChI
InChI=1S/C22H20BrN3OS2/c1-12-10-15(22(28-2)29-12)19-16(11-24)21(25)26(14-8-6-13(23)7-9-14)17-4-3-5-18(27)20(17)19/h6-10,19H,3-5,25H2,1-2H3
InChIKey
QYIWJLJQXMMVLD-UHFFFAOYSA-N
Compound name
2-amino-1-(4-bromophenyl)-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.02313 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.03041 178.5
[M+Na]+ 508.01235 182.7
[M+NH4]+ 503.05695 181.0
[M+K]+ 523.98629 177.2
[M-H]- 484.01585 176.8
[M+Na-2H]- 505.99780 180.2
[M]+ 485.02258 177.7
[M]- 485.02368 177.7
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.