CID 3441215

361194-22-1

Structural Information

Molecular Formula
C23H22BrN3O2
SMILES
CC1=CC(=NC=C1)NC(=O)C2=C(NC3=C(C2C4=CC(=CC=C4)Br)C(=O)CCC3)C
InChI
InChI=1S/C23H22BrN3O2/c1-13-9-10-25-19(11-13)27-23(29)20-14(2)26-17-7-4-8-18(28)22(17)21(20)15-5-3-6-16(24)12-15/h3,5-6,9-12,21,26H,4,7-8H2,1-2H3,(H,25,27,29)
InChIKey
LBTJBSYPHMOKDG-UHFFFAOYSA-N
Compound name
4-(3-bromophenyl)-2-methyl-N-(4-methylpyridin-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.08954 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.09682 202.0
[M+Na]+ 474.07876 210.1
[M-H]- 450.08226 210.1
[M+NH4]+ 469.12336 211.8
[M+K]+ 490.05270 196.1
[M+H-H2O]+ 434.08680 197.7
[M+HCOO]- 496.08774 214.1
[M+CH3COO]- 510.10339 210.9
[M+Na-2H]- 472.06421 203.2
[M]+ 451.08899 216.1
[M]- 451.09009 216.1
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.