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]+ 270.14885 162.7
[M+Na]+ 292.13079 171.4
[M-H]- 268.13429 169.2
[M+NH4]+ 287.17539 181.1
[M+K]+ 308.10473 166.5
[M+H-H2O]+ 252.13883 155.4
[M+HCOO]- 314.13977 181.8
[M+CH3COO]- 328.15542 200.5
[M+Na-2H]- 290.11624 163.0
[M]+ 269.14102 162.0
[M]- 269.14212 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.