CID 671690

Bemesetron

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

[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,5-dichlorobenzoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 266
References: 1358
Patents: 313.06363 Da
Monoisotopic Mass: 4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	314.07091	166.3
[M+Na]+	336.05285	179.6
[M+NH4]+	331.09745	175.5
[M+K]+	352.02679	173.3
[M-H]-	312.05635	168.7
[M+Na-2H]-	334.03830	170.1
[M]+	313.06308	169.4
[M]-	313.06418	169.4

Literature stripe

literature stripe

Patent stripe

patents stripe