CID 336092

130728-49-3

Structural Information

Molecular Formula

C₁₇H₁₈N₂O₄

SMILES

CCOC(=O)C(=CNC1=CC=CC2=C1N=CC=C2)C(=O)OCC

InChI

InChI=1S/C17H18N2O4/c1-3-22-16(20)13(17(21)23-4-2)11-19-14-9-5-7-12-8-6-10-18-15(12)14/h5-11,19H,3-4H2,1-2H3

InChIKey

QUCLZFYUKIGNMU-UHFFFAOYSA-N

Compound name

diethyl 2-[(quinolin-8-ylamino)methylidene]propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 314.12665 Da
Monoisotopic Mass: 3.5
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]+	315.13393	172.8
[M+Na]+	337.11587	177.9
[M-H]-	313.11937	175.2
[M+NH4]+	332.16047	186.2
[M+K]+	353.08981	175.3
[M+H-H2O]+	297.12391	164.3
[M+HCOO]-	359.12485	192.7
[M+CH3COO]-	373.14050	207.9
[M+Na-2H]-	335.10132	176.4
[M]+	314.12610	175.9
[M]-	314.12720	175.9

Literature stripe

literature stripe

Patent stripe

patents stripe