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]+ 256.13321 158.2
[M+Na]+ 278.11515 163.2
[M-H]- 254.11865 163.2
[M+NH4]+ 273.15975 174.1
[M+K]+ 294.08909 159.1
[M+H-H2O]+ 238.12319 149.5
[M+HCOO]- 300.12413 174.3
[M+CH3COO]- 314.13978 168.6
[M+Na-2H]- 276.10060 161.6
[M]+ 255.12538 152.8
[M]- 255.12648 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.