CID 818622

68236-25-9

Structural Information

Molecular Formula

C₁₃H₁₂ClNO₄

SMILES

COC1=C(C(=C2C=C(C(=NC2=C1)Cl)C=O)OC)OC

InChI

InChI=1S/C13H12ClNO4/c1-17-10-5-9-8(11(18-2)12(10)19-3)4-7(6-16)13(14)15-9/h4-6H,1-3H3

InChIKey

BJNANKCDLJBKRZ-UHFFFAOYSA-N

Compound name

2-chloro-5,6,7-trimethoxyquinoline-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 281.04547 Da
Monoisotopic Mass: 2.5
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]+	282.05275	156.6
[M+Na]+	304.03469	169.0
[M-H]-	280.03819	160.9
[M+NH4]+	299.07929	174.2
[M+K]+	320.00863	165.4
[M+H-H2O]+	264.04273	150.4
[M+HCOO]-	326.04367	174.8
[M+CH3COO]-	340.05932	200.5
[M+Na-2H]-	302.02014	162.2
[M]+	281.04492	166.4
[M]-	281.04602	166.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe