CID 201715

Tropine p-chlorophenoxyacetate

Structural Information

Molecular Formula
C16H20ClNO3
SMILES
CN1C2CCC1CC(C2)OC(=O)COC3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H20ClNO3/c1-18-12-4-5-13(18)9-15(8-12)21-16(19)10-20-14-6-2-11(17)3-7-14/h2-3,6-7,12-13,15H,4-5,8-10H2,1H3
InChIKey
YFWVASHYHJNIQC-UHFFFAOYSA-N
Compound name
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.11316 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.12044 171.7
[M+Na]+ 332.10238 178.3
[M-H]- 308.10588 175.6
[M+NH4]+ 327.14698 189.3
[M+K]+ 348.07632 173.8
[M+H-H2O]+ 292.11042 164.8
[M+HCOO]- 354.11136 183.8
[M+CH3COO]- 368.12701 203.3
[M+Na-2H]- 330.08783 172.3
[M]+ 309.11261 173.8
[M]- 309.11371 173.8
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.