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]+ 341.18596 183.5
[M+Na]+ 363.16790 189.9
[M-H]- 339.17140 191.4
[M+NH4]+ 358.21250 195.5
[M+K]+ 379.14184 185.7
[M+H-H2O]+ 323.17594 173.8
[M+HCOO]- 385.17688 196.2
[M+CH3COO]- 399.19253 192.9
[M+Na-2H]- 361.15335 180.9
[M]+ 340.17813 179.7
[M]- 340.17923 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.