CID 124031

158276-70-1

Structural Information

Molecular Formula

C₁₆H₁₄N₂O₂

SMILES

CC1=C(C(=CC=C1)C)N2C(=O)C3=C(C2=O)C=C(C=C3)N

InChI

InChI=1S/C16H14N2O2/c1-9-4-3-5-10(2)14(9)18-15(19)12-7-6-11(17)8-13(12)16(18)20/h3-8H,17H2,1-2H3

InChIKey

URALYBWTMWGVCV-UHFFFAOYSA-N

Compound name

5-amino-2-(2,6-dimethylphenyl)isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 20
Patents: 266.10553 Da
Monoisotopic Mass: 2.9
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]+	267.11281	160.2
[M+Na]+	289.09475	171.4
[M-H]-	265.09825	167.5
[M+NH4]+	284.13935	178.6
[M+K]+	305.06869	166.1
[M+H-H2O]+	249.10279	153.0
[M+HCOO]-	311.10373	182.9
[M+CH3COO]-	325.11938	202.5
[M+Na-2H]-	287.08020	161.9
[M]+	266.10498	160.8
[M]-	266.10608	160.8

Literature stripe

literature stripe

Patent stripe

patents stripe