CID 52911247

1190380-38-1

Structural Information

Molecular Formula

C₉H₁₀N₂O

SMILES

CN1CC2=C(C1=O)C=CC(=C2)N

InChI

InChI=1S/C9H10N2O/c1-11-5-6-4-7(10)2-3-8(6)9(11)12/h2-4H,5,10H2,1H3

InChIKey

VNYNRNAJJGDULT-UHFFFAOYSA-N

Compound name

5-amino-2-methyl-3H-isoindol-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 90
Patents: 162.07932 Da
Monoisotopic Mass: 0.3
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]+	163.08660	131.9
[M+Na]+	185.06854	141.9
[M-H]-	161.07204	135.4
[M+NH4]+	180.11314	154.3
[M+K]+	201.04248	138.9
[M+H-H2O]+	145.07658	126.1
[M+HCOO]-	207.07752	155.2
[M+CH3COO]-	221.09317	180.4
[M+Na-2H]-	183.05399	137.1
[M]+	162.07877	130.6
[M]-	162.07987	130.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe