CID 3043547

3a,4,7,7a-tetrahydro-5,6-dimethyl-2-(4-ethoxyphenyl)-1h-isoindole-1,3(2h)-dione

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.15941 171.0
[M+Na]+ 322.14135 184.0
[M+NH4]+ 317.18595 178.7
[M+K]+ 338.11529 178.6
[M-H]- 298.14485 174.2
[M+Na-2H]- 320.12680 175.1
[M]+ 299.15158 173.6
[M]- 299.15268 173.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.