CID 52621

3-benzyl-7-methylbispidine methane sulfonate

Structural Information

Molecular Formula

C₁₅H₂₂N₂

SMILES

CN1CC2CC(C1)CN(C2)CC3=CC=CC=C3

InChI

InChI=1S/C15H22N2/c1-16-8-14-7-15(9-16)12-17(11-14)10-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3

InChIKey

KUDHVQBOLXZJRO-UHFFFAOYSA-N

Compound name

3-benzyl-7-methyl-3,7-diazabicyclo[3.3.1]nonane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 230.1783 Da
Monoisotopic Mass: 2.2
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]+	231.18558	156.5
[M+Na]+	253.16752	169.9
[M+NH4]+	248.21212	166.5
[M+K]+	269.14146	161.0
[M-H]-	229.17102	160.4
[M+Na-2H]-	251.15297	162.4
[M]+	230.17775	159.6
[M]-	230.17885	159.6

Literature stripe

literature stripe

Patent stripe

patents stripe