CID 12220344

42792-97-2

Structural Information

Molecular Formula

C₁₀H₁₀N₂O

SMILES

CN1C=CC2=C(C1=O)C=CC=C2N

InChI

InChI=1S/C10H10N2O/c1-12-6-5-7-8(10(12)13)3-2-4-9(7)11/h2-6H,11H2,1H3

InChIKey

RGOCAJHJUPXFMV-UHFFFAOYSA-N

Compound name

5-amino-2-methylisoquinolin-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 174.07932 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]+	175.086596	133.8
[M+Na]+	197.068538	144.6
[M-H]-	173.072044	137.6
[M+NH4]+	192.113143	154.0
[M+K]+	213.042478	141.0
[M+H-H2O]+	157.076580	127.4
[M+HCOO]-	219.077521	157.5
[M+CH3COO]-	233.093171	183.3
[M+Na-2H]-	195.053986	142.1
[M]+	174.07877142	133.6
[M]-	174.07986858	133.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe