CID 2857804

76746-95-7

Structural Information

Molecular Formula

C₁₁H₁₁NO₃

SMILES

CN1C(=O)CC2=C(C1=O)C=C(C=C2)OC

InChI

InChI=1S/C11H11NO3/c1-12-10(13)5-7-3-4-8(15-2)6-9(7)11(12)14/h3-4,6H,5H2,1-2H3

InChIKey

UIGMNNLXBUDHQO-UHFFFAOYSA-N

Compound name

7-methoxy-2-methyl-4H-isoquinoline-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 17
Patents: 205.0739 Da
Monoisotopic Mass: 0.8
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]+	206.081176	140.5
[M+Na]+	228.063118	150.6
[M-H]-	204.066624	144.2
[M+NH4]+	223.107723	159.9
[M+K]+	244.037058	148.2
[M+H-H2O]+	188.071160	134.1
[M+HCOO]-	250.072101	161.1
[M+CH3COO]-	264.087751	187.3
[M+Na-2H]-	226.048566	146.3
[M]+	205.07335142	142.1
[M]-	205.07444858	142.1

Literature stripe

literature stripe

Patent stripe

patents stripe