CID 111029

2-(2,4-dichlorophenyl)hexahydro-1h-4,7-epoxyisoindole-1,3(2h)-dione

Structural Information

Molecular Formula

C₁₄H₁₁Cl₂NO₃

SMILES

C1CC2C3C(C1O2)C(=O)N(C3=O)C4=C(C=C(C=C4)Cl)Cl

InChI

InChI=1S/C14H11Cl2NO3/c15-6-1-2-8(7(16)5-6)17-13(18)11-9-3-4-10(20-9)12(11)14(17)19/h1-2,5,9-12H,3-4H2

InChIKey

ORAVWBRRSYFFCC-UHFFFAOYSA-N

Compound name

2-(2,4-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 311.0116 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]+	312.018876	173.2
[M+Na]+	334.000818	185.1
[M-H]-	310.004324	179.9
[M+NH4]+	329.045423	194.9
[M+K]+	349.974758	179.7
[M+H-H2O]+	294.008860	169.9
[M+HCOO]-	356.009801	182.1
[M+CH3COO]-	370.025451	185.4
[M+Na-2H]-	331.986266	170.5
[M]+	311.01105142	177.7
[M]-	311.01214858	177.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe