CID 245843

6629-44-3

Structural Information

Molecular Formula

C₁₇H₁₆N₂O₂

SMILES

CC1=CC(=C(C=C1)C)NCN2C(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C17H16N2O2/c1-11-7-8-12(2)15(9-11)18-10-19-16(20)13-5-3-4-6-14(13)17(19)21/h3-9,18H,10H2,1-2H3

InChIKey

DOMDOBKAHVGLJL-UHFFFAOYSA-N

Compound name

2-[(2,5-dimethylanilino)methyl]isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 280.1212 Da
Monoisotopic Mass: 3.4
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]+	281.128476	164.0
[M+Na]+	303.110418	173.8
[M-H]-	279.113924	171.2
[M+NH4]+	298.155023	181.7
[M+K]+	319.084358	168.6
[M+H-H2O]+	263.118460	156.3
[M+HCOO]-	325.119401	187.0
[M+CH3COO]-	339.135051	204.8
[M+Na-2H]-	301.095866	166.9
[M]+	280.12065142	165.5
[M]-	280.12174858	165.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.