CID 120638

Tropine (o-tolyl)acetate hydrochloride

Structural Information

Molecular Formula
C17H23NO2
SMILES
CC1=CC=CC=C1CC(=O)OC2C[C@H]3CC[C@@H](C2)N3C
InChI
InChI=1S/C17H23NO2/c1-12-5-3-4-6-13(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
HRLQJVXRIYXKKZ-XYPWUTKMSA-N
Compound name
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(2-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]+ 274.180156 166.4
[M+Na]+ 296.162098 171.9
[M-H]- 272.165604 170.4
[M+NH4]+ 291.206703 184.8
[M+K]+ 312.136038 168.3
[M+H-H2O]+ 256.170140 159.0
[M+HCOO]- 318.171081 182.6
[M+CH3COO]- 332.186731 200.5
[M+Na-2H]- 294.147546 166.9
[M]+ 273.17233142 165.3
[M]- 273.17342858 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.