CID 45233

63916-73-4

Structural Information

Molecular Formula
C17H23NO2
SMILES
CN1CC[C@@H]2CCCC([C@@H]2C1)OC(=O)C3=CC=CC=C3
InChI
InChI=1S/C17H23NO2/c1-18-11-10-13-8-5-9-16(15(13)12-18)20-17(19)14-6-3-2-4-7-14/h2-4,6-7,13,15-16H,5,8-12H2,1H3/t13-,15+,16?/m0/s1
InChIKey
QUTNNXHPFYIFFD-GVJPCGBOSA-N
Compound name
[(4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.17288 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.180156 165.4
[M+Na]+ 296.162098 168.6
[M-H]- 272.165604 169.7
[M+NH4]+ 291.206703 180.5
[M+K]+ 312.136038 165.1
[M+H-H2O]+ 256.170140 156.4
[M+HCOO]- 318.171081 179.5
[M+CH3COO]- 332.186731 198.8
[M+Na-2H]- 294.147546 167.2
[M]+ 273.17233142 159.6
[M]- 273.17342858 159.6
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.