CID 5483939

18465-38-8

Structural Information

Molecular Formula

C₁₃H₁₃NO₅

SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)O)OC)C(=O)O

InChI

InChI=1S/C13H13NO5/c1-3-14-6-8(13(17)18)12(16)7-4-11(19-2)10(15)5-9(7)14/h4-6,15H,3H2,1-2H3,(H,17,18)

InChIKey

ISLQOPMMYRNQEI-UHFFFAOYSA-N

Compound name

1-ethyl-7-hydroxy-6-methoxy-4-oxoquinoline-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 122
Patents: 263.07938 Da
Monoisotopic Mass: 1.3
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]+	264.086656	154.1
[M+Na]+	286.068598	164.7
[M-H]-	262.072104	155.9
[M+NH4]+	281.113203	169.9
[M+K]+	302.042538	161.7
[M+H-H2O]+	246.076640	147.7
[M+HCOO]-	308.077581	173.2
[M+CH3COO]-	322.093231	194.5
[M+Na-2H]-	284.054046	158.1
[M]+	263.07883142	158.3
[M]-	263.07992858	158.3

Literature stripe

literature stripe

Patent stripe

patents stripe