CID 96380

304-19-8

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

CC(C)CN1C(=O)C2=CC=CC=C2C1=O

InChI

InChI=1S/C12H13NO2/c1-8(2)7-13-11(14)9-5-3-4-6-10(9)12(13)15/h3-6,8H,7H2,1-2H3

InChIKey

DLGAPXQHTIJNJA-UHFFFAOYSA-N

Compound name

2-(2-methylpropyl)isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 166
Patents: 203.09464 Da
Monoisotopic Mass: 2.8
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]+	204.101916	143.4
[M+Na]+	226.083858	152.9
[M-H]-	202.087364	147.1
[M+NH4]+	221.128463	164.5
[M+K]+	242.057798	150.0
[M+H-H2O]+	186.091900	137.5
[M+HCOO]-	248.092841	164.7
[M+CH3COO]-	262.108491	187.3
[M+Na-2H]-	224.069306	146.5
[M]+	203.09409142	145.0
[M]-	203.09518858	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe