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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.18558 155.9
[M+Na]+ 253.16752 160.5
[M-H]- 229.17102 157.7
[M+NH4]+ 248.21212 172.4
[M+K]+ 269.14146 156.1
[M+H-H2O]+ 213.17556 146.7
[M+HCOO]- 275.17650 169.6
[M+CH3COO]- 289.19215 165.7
[M+Na-2H]- 251.15297 160.8
[M]+ 230.17775 150.4
[M]- 230.17885 150.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe