CID 54684080

300716-31-8

Structural Information

Molecular Formula
C21H21BrN2O3
SMILES
CCCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=C(C=C3)Br)O
InChI
InChI=1S/C21H21BrN2O3/c1-2-3-6-13-24-17-8-5-4-7-16(17)19(25)18(21(24)27)20(26)23-15-11-9-14(22)10-12-15/h4-5,7-12,25H,2-3,6,13H2,1H3,(H,23,26)
InChIKey
YLZXADCDQSOLKV-UHFFFAOYSA-N
Compound name
N-(4-bromophenyl)-4-hydroxy-2-oxo-1-pentylquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.07355 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.08083 193.3
[M+Na]+ 451.06277 203.1
[M-H]- 427.06627 200.4
[M+NH4]+ 446.10737 205.8
[M+K]+ 467.03671 189.7
[M+H-H2O]+ 411.07081 189.9
[M+HCOO]- 473.07175 210.3
[M+CH3COO]- 487.08740 224.3
[M+Na-2H]- 449.04822 196.6
[M]+ 428.07300 213.6
[M]- 428.07410 213.6
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.