CID 57333549

1374411-85-4

Structural Information

Molecular Formula

C₁₂H₉NO₄

SMILES

COC(=O)C1=CC2=C(C=C1)N=C(C=C2)C(=O)O

InChI

InChI=1S/C12H9NO4/c1-17-12(16)8-3-4-9-7(6-8)2-5-10(13-9)11(14)15/h2-6H,1H3,(H,14,15)

InChIKey

JIRLUOMEOOQWFJ-UHFFFAOYSA-N

Compound name

6-methoxycarbonylquinoline-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 231.05316 Da
Monoisotopic Mass: 1.9
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]+	232.060436	146.7
[M+Na]+	254.042378	155.4
[M-H]-	230.045884	149.0
[M+NH4]+	249.086983	163.6
[M+K]+	270.016318	153.1
[M+H-H2O]+	214.050420	139.9
[M+HCOO]-	276.051361	166.5
[M+CH3COO]-	290.067011	187.9
[M+Na-2H]-	252.027826	152.5
[M]+	231.05261142	148.9
[M]-	231.05370858	148.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe