CID 280591

84501-73-5

Structural Information

Molecular Formula

C₁₆H₁₃ClN₂O₂

SMILES

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

InChI

InChI=1S/C16H13ClN2O2/c1-10-6-7-11(8-14(10)17)18-9-19-15(20)12-4-2-3-5-13(12)16(19)21/h2-8,18H,9H2,1H3

InChIKey

YRLWTVJREYZUKS-UHFFFAOYSA-N

Compound name

2-[(3-chloro-4-methylanilino)methyl]isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 8
References: 0
Patents: 300.06656 Da
Monoisotopic Mass: 3.7
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]+	301.073836	167.7
[M+Na]+	323.055778	178.7
[M-H]-	299.059284	174.8
[M+NH4]+	318.100383	185.5
[M+K]+	339.029718	172.0
[M+H-H2O]+	283.063820	160.6
[M+HCOO]-	345.064761	186.4
[M+CH3COO]-	359.080411	205.4
[M+Na-2H]-	321.041226	170.4
[M]+	300.06601142	171.0
[M]-	300.06710858	171.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.