CID 514102

1,3(2h,4h)-isoquinolinedione, 2-methoxy-

Structural Information

Molecular Formula

C₁₀H₉NO₃

SMILES

CON1C(=O)CC2=CC=CC=C2C1=O

InChI

InChI=1S/C10H9NO3/c1-14-11-9(12)6-7-4-2-3-5-8(7)10(11)13/h2-5H,6H2,1H3

InChIKey

HHKIUDKKXUHHKJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 191.05824 Da
Monoisotopic Mass: 0.9
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]+	192.06552	136.2
[M+Na]+	214.04746	145.8
[M-H]-	190.05096	139.7
[M+NH4]+	209.09206	155.8
[M+K]+	230.02140	143.6
[M+H-H2O]+	174.05550	129.7
[M+HCOO]-	236.05644	157.2
[M+CH3COO]-	250.07209	183.0
[M+Na-2H]-	212.03291	143.2
[M]+	191.05769	137.0
[M]-	191.05879	137.0

Literature stripe

literature stripe

Patent stripe

patents stripe