CID 102235

3-tropanyl p-tolylacetate, hydrochloride

Structural Information

Molecular Formula
C17H23NO2
SMILES
CC1=CC=C(C=C1)CC(=O)OC2C[C@H]3CC[C@@H](C2)N3C
InChI
InChI=1S/C17H23NO2/c1-12-3-5-13(6-4-12)9-17(19)20-16-10-14-7-8-15(11-16)18(14)2/h3-6,14-16H,7-11H2,1-2H3/t14-,15+,16?
InChIKey
ASYPNTRQZFTOSA-XYPWUTKMSA-N
Compound name
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(4-methylphenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.17288 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.18016 166.4
[M+Na]+ 296.16210 171.9
[M-H]- 272.16560 170.4
[M+NH4]+ 291.20670 184.8
[M+K]+ 312.13604 168.3
[M+H-H2O]+ 256.17014 159.0
[M+HCOO]- 318.17108 182.6
[M+CH3COO]- 332.18673 200.5
[M+Na-2H]- 294.14755 166.9
[M]+ 273.17233 165.3
[M]- 273.17343 165.3
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.