CID 3043547

55680-91-6

Structural Information

Molecular Formula

C₁₈H₂₁NO₃

SMILES

CCOC1=CC=C(C=C1)N2C(=O)C3CC(=C(CC3C2=O)C)C

InChI

InChI=1S/C18H21NO3/c1-4-22-14-7-5-13(6-8-14)19-17(20)15-9-11(2)12(3)10-16(15)18(19)21/h5-8,15-16H,4,9-10H2,1-3H3

InChIKey

UOYLIBCQUVINRK-UHFFFAOYSA-N

Compound name

2-(4-ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 299.15213 Da
Monoisotopic Mass: 2.1
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]+	300.159406	170.0
[M+Na]+	322.141348	178.9
[M-H]-	298.144854	176.6
[M+NH4]+	317.185953	187.4
[M+K]+	338.115288	174.6
[M+H-H2O]+	282.149390	162.7
[M+HCOO]-	344.150331	188.9
[M+CH3COO]-	358.165981	206.9
[M+Na-2H]-	320.126796	169.3
[M]+	299.15158142	171.5
[M]-	299.15267858	171.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.