CID 10019989

3-alpha-tropanyl-(2-cl)-acid phenoxybutyrate

Structural Information

Molecular Formula
C18H24ClNO3
SMILES
CCC(C(=O)OC1C[C@H]2CC[C@@H](C1)N2C)OC3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H24ClNO3/c1-3-17(22-15-8-4-12(19)5-9-15)18(21)23-16-10-13-6-7-14(11-16)20(13)2/h4-5,8-9,13-14,16-17H,3,6-7,10-11H2,1-2H3/t13-,14+,16?,17?
InChIKey
WTPAXDRULIZRDJ-CBHXASLJSA-N
Compound name
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(4-chlorophenoxy)butanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

26
Patents

337.14447 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.15175 180.8
[M+Na]+ 360.13369 186.2
[M-H]- 336.13719 184.4
[M+NH4]+ 355.17829 197.2
[M+K]+ 376.10763 181.8
[M+H-H2O]+ 320.14173 173.8
[M+HCOO]- 382.14267 191.2
[M+CH3COO]- 396.15832 210.1
[M+Na-2H]- 358.11914 179.2
[M]+ 337.14392 183.1
[M]- 337.14502 183.1
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.