CID 335084

21865-87-2

Structural Information

Molecular Formula

C₁₆H₁₂N₂O₂

SMILES

C1C(N1N2C(=O)C3=CC=CC=C3C2=O)C4=CC=CC=C4

InChI

InChI=1S/C16H12N2O2/c19-15-12-8-4-5-9-13(12)16(20)18(15)17-10-14(17)11-6-2-1-3-7-11/h1-9,14H,10H2

InChIKey

CXEFVBCKNMVPHB-UHFFFAOYSA-N

Compound name

2-(2-phenylaziridin-1-yl)isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 264.08987 Da
Monoisotopic Mass: 2.4
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]+	265.09715	164.1
[M+Na]+	287.07909	175.9
[M-H]-	263.08259	173.0
[M+NH4]+	282.12369	176.0
[M+K]+	303.05303	169.5
[M+H-H2O]+	247.08713	155.6
[M+HCOO]-	309.08807	185.2
[M+CH3COO]-	323.10372	176.1
[M+Na-2H]-	285.06454	167.0
[M]+	264.08932	166.6
[M]-	264.09042	166.6

Literature stripe

literature stripe

Patent stripe

patents stripe