CID 54687812

Methyl 2-(1-butyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxamido)benzoate

Structural Information

Molecular Formula

C₂₂H₂₂N₂O₅

SMILES

CCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=CC=C3C(=O)OC)O

InChI

InChI=1S/C22H22N2O5/c1-3-4-13-24-17-12-8-6-10-15(17)19(25)18(21(24)27)20(26)23-16-11-7-5-9-14(16)22(28)29-2/h5-12,25H,3-4,13H2,1-2H3,(H,23,26)

InChIKey

IRXFIVKKCXXRMI-UHFFFAOYSA-N

Compound name

methyl 2-[(1-butyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 394.15286 Da
Monoisotopic Mass: 4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	395.160136	193.2
[M+Na]+	417.142078	200.3
[M-H]-	393.145584	198.4
[M+NH4]+	412.186683	203.0
[M+K]+	433.116018	196.0
[M+H-H2O]+	377.150120	183.5
[M+HCOO]-	439.151061	212.0
[M+CH3COO]-	453.166711	223.9
[M+Na-2H]-	415.127526	194.6
[M]+	394.15231142	197.2
[M]-	394.15340858	197.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.