CID 56777084

17170-26-2

Structural Information

Molecular Formula

C₁₆H₁₇NO₂

SMILES

C#CCCCCCCN1C(=O)C2=CC=CC=C2C1=O

InChI

InChI=1S/C16H17NO2/c1-2-3-4-5-6-9-12-17-15(18)13-10-7-8-11-14(13)16(17)19/h1,7-8,10-11H,3-6,9,12H2

InChIKey

XQFWQWUIBPUXLG-UHFFFAOYSA-N

Compound name

2-oct-7-ynylisoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 255.12593 Da
Monoisotopic Mass: 3.9
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]+	256.13321	159.1
[M+Na]+	278.11515	169.9
[M-H]-	254.11865	160.1
[M+NH4]+	273.15975	175.7
[M+K]+	294.08909	162.6
[M+H-H2O]+	238.12319	146.2
[M+HCOO]-	300.12413	174.4
[M+CH3COO]-	314.13978	203.3
[M+Na-2H]-	276.10060	160.3
[M]+	255.12538	156.2
[M]-	255.12648	156.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe