CID 12554408

2-(5-oxohexyl)-2,3-dihydro-1h-isoindole-1,3-dione

Structural Information

Molecular Formula

C₁₄H₁₅NO₃

SMILES

CC(=O)CCCCN1C(=O)C2=CC=CC=C2C1=O

InChI

InChI=1S/C14H15NO3/c1-10(16)6-4-5-9-15-13(17)11-7-2-3-8-12(11)14(15)18/h2-3,7-8H,4-6,9H2,1H3

InChIKey

HVVRQUYSKYIOJV-UHFFFAOYSA-N

Compound name

2-(5-oxohexyl)isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 245.1052 Da
Monoisotopic Mass: 1.9
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]+	246.112476	154.5
[M+Na]+	268.094418	163.2
[M-H]-	244.097924	157.7
[M+NH4]+	263.139023	173.7
[M+K]+	284.068358	159.8
[M+H-H2O]+	228.102460	148.1
[M+HCOO]-	290.103401	175.5
[M+CH3COO]-	304.119051	194.6
[M+Na-2H]-	266.079866	156.5
[M]+	245.10465142	157.5
[M]-	245.10574858	157.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe