CID 15547

Proquinolate

Structural Information

Molecular Formula

C₁₇H₂₁NO₅

SMILES

CC(C)OC1=C(C=C2C(=C1)C(=O)C(=CN2)C(=O)OC)OC(C)C

InChI

InChI=1S/C17H21NO5/c1-9(2)22-14-6-11-13(7-15(14)23-10(3)4)18-8-12(16(11)19)17(20)21-5/h6-10H,1-5H3,(H,18,19)

InChIKey

VSIUFPQOEIKNCY-UHFFFAOYSA-N

Compound name

methyl 4-oxo-6,7-di(propan-2-yloxy)-1H-quinoline-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 57
Patents: 319.14197 Da
Monoisotopic Mass: 3.2
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]+	320.149246	171.9
[M+Na]+	342.131188	179.7
[M-H]-	318.134694	174.1
[M+NH4]+	337.175793	185.6
[M+K]+	358.105128	177.7
[M+H-H2O]+	302.139230	164.6
[M+HCOO]-	364.140171	189.1
[M+CH3COO]-	378.155821	208.7
[M+Na-2H]-	340.116636	172.6
[M]+	319.14142142	177.5
[M]-	319.14251858	177.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe