CID 10879687

52346-14-2

Structural Information

Molecular Formula
C16H17NO2
SMILES
C1CN(C[C@H]2[C@@H]1CC(=O)C=C2)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C16H17NO2/c18-15-7-6-14-11-17(9-8-13(14)10-15)16(19)12-4-2-1-3-5-12/h1-7,13-14H,8-11H2/t13-,14-/m0/s1
InChIKey
KIGUODXTRRRCCD-KBPBESRZSA-N
Compound name
(4aS,8aS)-2-benzoyl-1,3,4,4a,5,8a-hexahydroisoquinolin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.12593 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.133206 158.2
[M+Na]+ 278.115148 163.2
[M-H]- 254.118654 163.2
[M+NH4]+ 273.159753 174.1
[M+K]+ 294.089088 159.1
[M+H-H2O]+ 238.123190 149.5
[M+HCOO]- 300.124131 174.3
[M+CH3COO]- 314.139781 168.6
[M+Na-2H]- 276.100596 161.6
[M]+ 255.12538142 152.8
[M]- 255.12647858 152.8
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.