CID 2729471

5,6-dimethyl-2-[4-(morpholin-4-yl)phenyl]-2,3,3a,4,7,7a-hexahydro-1h-isoindole-1,3-dione

Structural Information

Molecular Formula
C20H24N2O3
SMILES
CC1=C(CC2C(C1)C(=O)N(C2=O)C3=CC=C(C=C3)N4CCOCC4)C
InChI
InChI=1S/C20H24N2O3/c1-13-11-17-18(12-14(13)2)20(24)22(19(17)23)16-5-3-15(4-6-16)21-7-9-25-10-8-21/h3-6,17-18H,7-12H2,1-2H3
InChIKey
GQCZEUJZMZKGFY-UHFFFAOYSA-N
Compound name
5,6-dimethyl-2-(4-morpholin-4-ylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.17868 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.185956 183.5
[M+Na]+ 363.167898 189.9
[M-H]- 339.171404 191.4
[M+NH4]+ 358.212503 195.5
[M+K]+ 379.141838 185.7
[M+H-H2O]+ 323.175940 173.8
[M+HCOO]- 385.176881 196.2
[M+CH3COO]- 399.192531 192.9
[M+Na-2H]- 361.153346 180.9
[M]+ 340.17813142 179.7
[M]- 340.17922858 179.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.