CID 2849747

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

Structural Information

Molecular Formula
C17H19NO2
SMILES
CC1=C(CC2C(C1)C(=O)N(C2=O)CC3=CC=CC=C3)C
InChI
InChI=1S/C17H19NO2/c1-11-8-14-15(9-12(11)2)17(20)18(16(14)19)10-13-6-4-3-5-7-13/h3-7,14-15H,8-10H2,1-2H3
InChIKey
LWHPATCRRWDZNZ-UHFFFAOYSA-N
Compound name
2-benzyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

0
Patents

269.14157 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.148846 162.7
[M+Na]+ 292.130788 171.4
[M-H]- 268.134294 169.2
[M+NH4]+ 287.175393 181.1
[M+K]+ 308.104728 166.5
[M+H-H2O]+ 252.138830 155.4
[M+HCOO]- 314.139771 181.8
[M+CH3COO]- 328.155421 200.5
[M+Na-2H]- 290.116236 163.0
[M]+ 269.14102142 162.0
[M]- 269.14211858 162.0
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.