CID 4147655

2-amino-4-(4-bromophenyl)-5-oxo-1-(1h-1,2,4-triazol-5-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Structural Information

Molecular Formula
C18H15BrN6O
SMILES
C1CC2=C(C(C(=C(N2C3=NC=NN3)N)C#N)C4=CC=C(C=C4)Br)C(=O)C1
InChI
InChI=1S/C18H15BrN6O/c19-11-6-4-10(5-7-11)15-12(8-20)17(21)25(18-22-9-23-24-18)13-2-1-3-14(26)16(13)15/h4-7,9,15H,1-3,21H2,(H,22,23,24)
InChIKey
QIBIEWBPKLFYPJ-UHFFFAOYSA-N
Compound name
2-amino-4-(4-bromophenyl)-5-oxo-1-(1H-1,2,4-triazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

410.04907 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.05635 196.2
[M+Na]+ 433.03829 200.1
[M+NH4]+ 428.08289 196.1
[M+K]+ 449.01223 197.0
[M-H]- 409.04179 191.7
[M+Na-2H]- 431.02374 195.7
[M]+ 410.04852 193.6
[M]- 410.04962 193.6
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.