CID 12950219

2-(6-hydroxyhexyl)-2,3-dihydro-1h-isoindole-1,3-dione

Structural Information

Molecular Formula

C₁₄H₁₇NO₃

SMILES

C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCCCO

InChI

InChI=1S/C14H17NO3/c16-10-6-2-1-5-9-15-13(17)11-7-3-4-8-12(11)14(15)18/h3-4,7-8,16H,1-2,5-6,9-10H2

InChIKey

RWPZKDNKHUEITE-UHFFFAOYSA-N

Compound name

2-(6-hydroxyhexyl)isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 99
Patents: 247.12085 Da
Monoisotopic Mass: 2.2
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]+	248.128126	156.1
[M+Na]+	270.110068	164.4
[M-H]-	246.113574	157.8
[M+NH4]+	265.154673	174.7
[M+K]+	286.084008	160.2
[M+H-H2O]+	230.118110	149.7
[M+HCOO]-	292.119051	176.4
[M+CH3COO]-	306.134701	192.1
[M+Na-2H]-	268.095516	158.9
[M]+	247.12030142	158.6
[M]-	247.12139858	158.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe