CID 11998391

2-(4-oxocyclohexyl)-2,3-dihydro-1h-isoindole-1,3-dione

Structural Information

Molecular Formula

C₁₄H₁₃NO₃

SMILES

C1CC(=O)CCC1N2C(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C14H13NO3/c16-10-7-5-9(6-8-10)15-13(17)11-3-1-2-4-12(11)14(15)18/h1-4,9H,5-8H2

InChIKey

PWUJQPNLEZZILN-UHFFFAOYSA-N

Compound name

2-(4-oxocyclohexyl)isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 128
Patents: 243.08954 Da
Monoisotopic Mass: 1.5
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]+	244.096816	152.4
[M+Na]+	266.078758	160.6
[M-H]-	242.082264	158.6
[M+NH4]+	261.123363	171.3
[M+K]+	282.052698	156.6
[M+H-H2O]+	226.086800	145.3
[M+HCOO]-	288.087741	171.4
[M+CH3COO]-	302.103391	192.0
[M+Na-2H]-	264.064206	154.1
[M]+	243.08899142	149.5
[M]-	243.09008858	149.5

Literature stripe

literature stripe

Patent stripe

patents stripe