CID 508430

Schembl6279195

Structural Information

Molecular Formula

C₂₀H₂₁NO₂

SMILES

CCCCCCN1C2=C(C=CC=C2C(=O)C1=O)C3=CC=CC=C3

InChI

InChI=1S/C20H21NO2/c1-2-3-4-8-14-21-18-16(15-10-6-5-7-11-15)12-9-13-17(18)19(22)20(21)23/h5-7,9-13H,2-4,8,14H2,1H3

InChIKey

MNSNZIGPMZSRLW-UHFFFAOYSA-N

Compound name

1-hexyl-7-phenylindole-2,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 307.15723 Da
Monoisotopic Mass: 4.9
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]+	308.164506	174.3
[M+Na]+	330.146448	182.7
[M-H]-	306.149954	180.6
[M+NH4]+	325.191053	190.9
[M+K]+	346.120388	176.8
[M+H-H2O]+	290.154490	166.0
[M+HCOO]-	352.155431	195.2
[M+CH3COO]-	366.171081	207.5
[M+Na-2H]-	328.131896	175.6
[M]+	307.15668142	177.0
[M]-	307.15777858	177.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe