CID 135445830

Pirolate

Structural Information

Molecular Formula

C₁₆H₁₅N₃O₅

SMILES

CCOC(=O)C1=NC2=C(C=C3C=C(C(=CC3=N2)OC)OC)C(=O)N1

InChI

InChI=1S/C16H15N3O5/c1-4-24-16(21)14-18-13-9(15(20)19-14)5-8-6-11(22-2)12(23-3)7-10(8)17-13/h5-7H,4H2,1-3H3,(H,17,18,19,20)

InChIKey

KIDJDJMACBOHKQ-UHFFFAOYSA-N

Compound name

ethyl 7,8-dimethoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 2
References: 321
Patents: 329.10117 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]+	330.108446	174.3
[M+Na]+	352.090388	185.9
[M-H]-	328.093894	175.6
[M+NH4]+	347.134993	185.9
[M+K]+	368.064328	181.8
[M+H-H2O]+	312.098430	164.8
[M+HCOO]-	374.099371	191.9
[M+CH3COO]-	388.115021	208.5
[M+Na-2H]-	350.075836	181.0
[M]+	329.10062142	182.0
[M]-	329.10171858	182.0

Literature stripe

literature stripe

Patent stripe

patents stripe