CID 4644196

26829-55-0

Structural Information

Molecular Formula

C₁₂H₁₃NO₄

SMILES

COC1=C(C(=C2C=CNC(=O)C2=C1)OC)OC

InChI

InChI=1S/C12H13NO4/c1-15-9-6-8-7(4-5-13-12(8)14)10(16-2)11(9)17-3/h4-6H,1-3H3,(H,13,14)

InChIKey

DJMXYPOBEYNJDS-UHFFFAOYSA-N

Compound name

5,6,7-trimethoxy-2H-isoquinolin-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 235.08446 Da
Monoisotopic Mass: 1.2
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]+	236.09174	147.9
[M+Na]+	258.07368	158.6
[M-H]-	234.07718	150.7
[M+NH4]+	253.11828	165.5
[M+K]+	274.04762	156.0
[M+H-H2O]+	218.08172	141.1
[M+HCOO]-	280.08266	169.5
[M+CH3COO]-	294.09831	190.1
[M+Na-2H]-	256.05913	154.6
[M]+	235.08391	152.9
[M]-	235.08501	152.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe