CID 637578

Tropacocaine

Structural Information

Molecular Formula
C15H19NO2
SMILES
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CC=CC=C3
InChI
InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14?
InChIKey
XQJMXPAEFMWDOZ-PBWFPOADSA-N
Compound name
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

25
References

346
Patents

245.14159 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.14887 157.2
[M+Na]+ 268.13081 162.7
[M-H]- 244.13431 161.1
[M+NH4]+ 263.17541 176.3
[M+K]+ 284.10475 159.5
[M+H-H2O]+ 228.13885 149.9
[M+HCOO]- 290.13979 174.1
[M+CH3COO]- 304.15544 193.4
[M+Na-2H]- 266.11626 159.4
[M]+ 245.14104 155.0
[M]- 245.14214 155.0
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