CID 3340984

2-amino-1-(4-bromophenyl)-4-(4-bromo-2-thienyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Structural Information

Molecular Formula
C22H19Br2N3OS
SMILES
CC1(CC2=C(C(C(=C(N2C3=CC=C(C=C3)Br)N)C#N)C4=CC(=CS4)Br)C(=O)C1)C
InChI
InChI=1S/C22H19Br2N3OS/c1-22(2)8-16-20(17(28)9-22)19(18-7-13(24)11-29-18)15(10-25)21(26)27(16)14-5-3-12(23)4-6-14/h3-7,11,19H,8-9,26H2,1-2H3
InChIKey
OFGUZYURAJQRNS-UHFFFAOYSA-N
Compound name
2-amino-1-(4-bromophenyl)-4-(4-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.96155 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.96883 183.6
[M+Na]+ 553.95077 197.3
[M-H]- 529.95427 190.9
[M+NH4]+ 548.99537 197.0
[M+K]+ 569.92471 178.4
[M+H-H2O]+ 513.95881 185.0
[M+HCOO]- 575.95975 193.5
[M+CH3COO]- 589.97540 193.4
[M+Na-2H]- 551.93622 183.7
[M]+ 530.96100 210.3
[M]- 530.96210 210.3
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.