CID 2760418

77147-14-9

Structural Information

Molecular Formula

C₁₅H₁₂N₂O₂

SMILES

C1=CC=C2C(=C1)C(=O)N(C2=O)CC3=CC(=CC=C3)N

InChI

InChI=1S/C15H12N2O2/c16-11-5-3-4-10(8-11)9-17-14(18)12-6-1-2-7-13(12)15(17)19/h1-8H,9,16H2

InChIKey

FOBVDBSEYFIUCA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 252.08987 Da
Monoisotopic Mass: 1.7
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]+	253.09715	155.3
[M+Na]+	275.07909	165.1
[M-H]-	251.08259	162.0
[M+NH4]+	270.12369	173.6
[M+K]+	291.05303	160.0
[M+H-H2O]+	235.08713	147.8
[M+HCOO]-	297.08807	178.4
[M+CH3COO]-	311.10372	168.2
[M+Na-2H]-	273.06454	158.9
[M]+	252.08932	154.8
[M]-	252.09042	154.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe