CID 671690

Bemesetron (usan/inn)

Structural Information

Molecular Formula
C15H17Cl2NO2
SMILES
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C15H17Cl2NO2/c1-18-12-2-3-13(18)8-14(7-12)20-15(19)9-4-10(16)6-11(17)5-9/h4-6,12-14H,2-3,7-8H2,1H3/t12-,13+,14?
InChIKey
MNJNPLVXBISNSX-PBWFPOADSA-N
Compound name
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,5-dichlorobenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

258
References

1602
Patents

313.06363 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.070906 171.2
[M+Na]+ 336.052848 179.7
[M-H]- 312.056354 174.9
[M+NH4]+ 331.097453 189.5
[M+K]+ 352.026788 173.7
[M+H-H2O]+ 296.060890 165.4
[M+HCOO]- 358.061831 178.4
[M+CH3COO]- 372.077481 181.7
[M+Na-2H]- 334.038296 170.7
[M]+ 313.06308142 173.1
[M]- 313.06417858 173.1
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.