CID 11998391

104618-32-8

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: 119
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]+	244.09682	154.2
[M+Na]+	266.07876	166.3
[M+NH4]+	261.12336	162.2
[M+K]+	282.05270	161.6
[M-H]-	242.08226	156.9
[M+Na-2H]-	264.06421	158.8
[M]+	243.08899	156.4
[M]-	243.09009	156.4

Literature stripe

literature stripe

Patent stripe

patents stripe