CID 4647305

2-(octyloxy)isoindoline-1,3-dione

Structural Information

Molecular Formula

C₁₆H₂₁NO₃

SMILES

CCCCCCCCON1C(=O)C2=CC=CC=C2C1=O

InChI

InChI=1S/C16H21NO3/c1-2-3-4-5-6-9-12-20-17-15(18)13-10-7-8-11-14(13)16(17)19/h7-8,10-11H,2-6,9,12H2,1H3

InChIKey

UZPJFZYFAYECOK-UHFFFAOYSA-N

Compound name

2-octoxyisoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 275.15213 Da
Monoisotopic Mass: 4.4
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]+	276.159406	164.9
[M+Na]+	298.141348	172.7
[M-H]-	274.144854	167.6
[M+NH4]+	293.185953	183.0
[M+K]+	314.115288	168.9
[M+H-H2O]+	258.149390	157.8
[M+HCOO]-	320.150331	186.0
[M+CH3COO]-	334.165981	200.6
[M+Na-2H]-	296.126796	167.0
[M]+	275.15158142	169.9
[M]-	275.15267858	169.9

Literature stripe

literature stripe

Patent stripe

patents stripe