CID 3033742

Bisaramil

Structural Information

Molecular Formula
C17H23ClN2O2
SMILES
CCN1C[C@H]2CN(C[C@@H](C1)C2OC(=O)C3=CC=C(C=C3)Cl)C
InChI
InChI=1S/C17H23ClN2O2/c1-3-20-10-13-8-19(2)9-14(11-20)16(13)22-17(21)12-4-6-15(18)7-5-12/h4-7,13-14,16H,3,8-11H2,1-2H3/t13-,14+,16?
InChIKey
PMCPYLGCPSNSLS-MZBDJJRSSA-N
Compound name
[(1S,5R)-3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl] 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

21
References

577
Patents

322.1448 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.152076 176.6
[M+Na]+ 345.134018 182.7
[M-H]- 321.137524 178.6
[M+NH4]+ 340.178623 190.6
[M+K]+ 361.107958 177.6
[M+H-H2O]+ 305.142060 167.9
[M+HCOO]- 367.143001 184.4
[M+CH3COO]- 381.158651 208.7
[M+Na-2H]- 343.119466 177.5
[M]+ 322.14425142 176.2
[M]- 322.14534858 176.2
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