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 185.5
[M+Na]+ 433.03829 197.6
[M-H]- 409.04179 187.9
[M+NH4]+ 428.08289 194.3
[M+K]+ 449.01223 181.5
[M+H-H2O]+ 393.04633 174.4
[M+HCOO]- 455.04727 196.7
[M+CH3COO]- 469.06292 193.4
[M+Na-2H]- 431.02374 186.1
[M]+ 410.04852 192.1
[M]- 410.04962 192.1
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.