CID 3060998

8-bromo-5-(2-hydroxy-3-(4-benzyl-1-piperidyl)propoxy)-3,4-dihydrocarbostyril

Structural Information

Molecular Formula
C24H29BrN2O3
SMILES
C1CN(CCC1CC2=CC=CC=C2)CC(COC3=C4CCC(=O)NC4=C(C=C3)Br)O
InChI
InChI=1S/C24H29BrN2O3/c25-21-7-8-22(20-6-9-23(29)26-24(20)21)30-16-19(28)15-27-12-10-18(11-13-27)14-17-4-2-1-3-5-17/h1-5,7-8,18-19,28H,6,9-16H2,(H,26,29)
InChIKey
OOFRFJYTNGYDOT-UHFFFAOYSA-N
Compound name
5-[3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]-8-bromo-3,4-dihydro-1H-quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

472.13617 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.14345 208.7
[M+Na]+ 495.12539 212.7
[M-H]- 471.12889 213.9
[M+NH4]+ 490.16999 216.6
[M+K]+ 511.09933 199.4
[M+H-H2O]+ 455.13343 204.5
[M+HCOO]- 517.13437 215.4
[M+CH3COO]- 531.15002 215.2
[M+Na-2H]- 493.11084 207.9
[M]+ 472.13562 220.6
[M]- 472.13672 220.6
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

patents stripe