CID 3721105

4-[4-(allyloxy)phenyl]-2-amino-1-(4-bromo-2-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Structural Information

Molecular Formula
C26H24BrN3O2
SMILES
CC1=C(C=CC(=C1)Br)N2C3=C(C(C(=C2N)C#N)C4=CC=C(C=C4)OCC=C)C(=O)CCC3
InChI
InChI=1S/C26H24BrN3O2/c1-3-13-32-19-10-7-17(8-11-19)24-20(15-28)26(29)30(21-12-9-18(27)14-16(21)2)22-5-4-6-23(31)25(22)24/h3,7-12,14,24H,1,4-6,13,29H2,2H3
InChIKey
VVWCVCNWXJSTDV-UHFFFAOYSA-N
Compound name
2-amino-1-(4-bromo-2-methylphenyl)-5-oxo-4-(4-prop-2-enoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.1052 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.11248 214.4
[M+Na]+ 512.09442 226.1
[M-H]- 488.09792 221.0
[M+NH4]+ 507.13902 223.3
[M+K]+ 528.06836 209.1
[M+H-H2O]+ 472.10246 203.6
[M+HCOO]- 534.10340 227.3
[M+CH3COO]- 548.11905 221.7
[M+Na-2H]- 510.07987 212.3
[M]+ 489.10465 223.8
[M]- 489.10575 223.8
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.