CID 1739014

Butyl 8-methyl-2-phenyl-4-quinolinecarboxylate

Structural Information

Molecular Formula
C21H21NO2
SMILES
CCCCOC(=O)C1=CC(=NC2=C(C=CC=C12)C)C3=CC=CC=C3
InChI
InChI=1S/C21H21NO2/c1-3-4-13-24-21(23)18-14-19(16-10-6-5-7-11-16)22-20-15(2)9-8-12-17(18)20/h5-12,14H,3-4,13H2,1-2H3
InChIKey
PFJWQYWARSQQJC-UHFFFAOYSA-N
Compound name
butyl 8-methyl-2-phenylquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.15723 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.164506 178.0
[M+Na]+ 342.146448 185.5
[M-H]- 318.149954 183.9
[M+NH4]+ 337.191053 191.9
[M+K]+ 358.120388 180.1
[M+H-H2O]+ 302.154490 168.3
[M+HCOO]- 364.155431 197.8
[M+CH3COO]- 378.171081 210.1
[M+Na-2H]- 340.131896 181.9
[M]+ 319.15668142 181.0
[M]- 319.15777858 181.0
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.