CID 72191

79664-58-7

Structural Information

Molecular Formula

C₁₂H₁₁NO₃

SMILES

CC1=C(C(=O)C2=C(C1=O)C=CN=C2C)OC

InChI

InChI=1S/C12H11NO3/c1-6-10(14)8-4-5-13-7(2)9(8)11(15)12(6)16-3/h4-5H,1-3H3

InChIKey

CYEQNCOGYHCBOC-UHFFFAOYSA-N

Compound name

7-methoxy-1,6-dimethylisoquinoline-5,8-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 217.0739 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]+	218.08118	143.2
[M+Na]+	240.06312	154.8
[M-H]-	216.06662	147.5
[M+NH4]+	235.10772	162.4
[M+K]+	256.03706	152.0
[M+H-H2O]+	200.07116	136.8
[M+HCOO]-	262.07210	164.9
[M+CH3COO]-	276.08775	191.2
[M+Na-2H]-	238.04857	148.7
[M]+	217.07335	146.9
[M]-	217.07445	146.9

Literature stripe

literature stripe

Patent stripe

patents stripe