CID 16792589

2-(2-amino-5-chlorophenyl)-octahydro-1h-isoindole-1,3-dione

Structural Information

Molecular Formula

C₁₄H₁₅ClN₂O₂

SMILES

C1CCC2C(C1)C(=O)N(C2=O)C3=C(C=CC(=C3)Cl)N

InChI

InChI=1S/C14H15ClN2O2/c15-8-5-6-11(16)12(7-8)17-13(18)9-3-1-2-4-10(9)14(17)19/h5-7,9-10H,1-4,16H2

InChIKey

KDLGEEURYFHQDJ-UHFFFAOYSA-N

Compound name

2-(2-amino-5-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 278.0822 Da
Monoisotopic Mass: 2.3
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]+	279.089476	163.4
[M+Na]+	301.071418	172.2
[M-H]-	277.074924	169.1
[M+NH4]+	296.116023	181.5
[M+K]+	317.045358	166.2
[M+H-H2O]+	261.079460	156.8
[M+HCOO]-	323.080401	177.7
[M+CH3COO]-	337.096051	174.8
[M+Na-2H]-	299.056866	163.2
[M]+	278.08165142	160.7
[M]-	278.08274858	160.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.