CID 115171

Diamate

Structural Information

Molecular Formula

C₁₄H₁₂ClNO₂

SMILES

C1CCC2=C(C1)C(=O)N(C2=O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C14H12ClNO2/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(16)18/h5-8H,1-4H2

InChIKey

MJQBFSWPMMHVSM-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2196
Patents: 261.05566 Da
Monoisotopic Mass: 3.1
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]+	262.062936	157.2
[M+Na]+	284.044878	167.0
[M-H]-	260.048384	163.5
[M+NH4]+	279.089483	176.5
[M+K]+	300.018818	161.2
[M+H-H2O]+	244.052920	150.5
[M+HCOO]-	306.053861	172.6
[M+CH3COO]-	320.069511	169.7
[M+Na-2H]-	282.030326	159.1
[M]+	261.05511142	157.1
[M]-	261.05620858	157.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe