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 170.0
[M+Na]+ 322.14135 178.9
[M-H]- 298.14485 176.6
[M+NH4]+ 317.18595 187.4
[M+K]+ 338.11529 174.6
[M+H-H2O]+ 282.14939 162.7
[M+HCOO]- 344.15033 188.9
[M+CH3COO]- 358.16598 206.9
[M+Na-2H]- 320.12680 169.3
[M]+ 299.15158 171.5
[M]- 299.15268 171.5
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.