CID 349436

4494-53-5

Structural Information

Molecular Formula

C₁₀H₉NO₂

SMILES

CN1C(=O)CC2=CC=CC=C2C1=O

InChI

InChI=1S/C10H9NO2/c1-11-9(12)6-7-4-2-3-5-8(7)10(11)13/h2-5H,6H2,1H3

InChIKey

JNMUQWIITYQZSA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 110
Patents: 175.06332 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]+	176.07060	134.8
[M+Na]+	198.05254	148.9
[M+NH4]+	193.09714	143.7
[M+K]+	214.02648	142.1
[M-H]-	174.05604	136.9
[M+Na-2H]-	196.03799	140.9
[M]+	175.06277	137.4
[M]-	175.06387	137.4

Literature stripe

literature stripe

Patent stripe

patents stripe