CID 3075490

4(3h)-isoquinolinone, 3,3-dimethyl-, 2-oxide

Structural Information

Molecular Formula

C₁₁H₁₁NO₂

SMILES

CC1(C(=O)C2=CC=CC=C2C=[N+]1[O-])C

InChI

InChI=1S/C11H11NO2/c1-11(2)10(13)9-6-4-3-5-8(9)7-12(11)14/h3-7H,1-2H3

InChIKey

DKFRIHPRWJJCHM-UHFFFAOYSA-N

Compound name

3,3-dimethyl-2-oxidoisoquinolin-2-ium-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 189.07898 Da
Monoisotopic Mass: 0.4
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]+	190.08626	138.6
[M+Na]+	212.06820	155.0
[M+NH4]+	207.11280	149.6
[M+K]+	228.04214	147.8
[M-H]-	188.07170	142.3
[M+Na-2H]-	210.05365	146.9
[M]+	189.07843	142.3
[M]-	189.07953	142.3

Literature stripe

literature stripe

Patent stripe

patents stripe