CID 197822

Tropine 4-tolylacetate methiodide

Structural Information

Molecular Formula
C18H26NO2
SMILES
CC1=CC=C(C=C1)CC(=O)OC2CC3CCC(C2)[N+]3(C)C
InChI
InChI=1S/C18H26NO2/c1-13-4-6-14(7-5-13)10-18(20)21-17-11-15-8-9-16(12-17)19(15,2)3/h4-7,15-17H,8-12H2,1-3H3/q+1
InChIKey
LRLDPBWPFZCDMH-UHFFFAOYSA-N
Compound name
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(4-methylphenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.19635 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.20363 170.8
[M+Na]+ 311.18557 176.7
[M-H]- 287.18907 175.2
[M+NH4]+ 306.23017 190.5
[M+K]+ 327.15951 167.2
[M+H-H2O]+ 271.19361 166.4
[M+HCOO]- 333.19455 186.2
[M+CH3COO]- 347.21020 196.2
[M+Na-2H]- 309.17102 174.2
[M]+ 288.19580 168.6
[M]- 288.19690 168.6
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.