CID 174170

Sintropium bromide

Structural Information

Molecular Formula
C19H36NO2
SMILES
CCCC(CCC)C(=O)OC1C[C@H]2CC[C@@H](C1)[N+]2(C)C(C)C
InChI
InChI=1S/C19H36NO2/c1-6-8-15(9-7-2)19(21)22-18-12-16-10-11-17(13-18)20(16,5)14(3)4/h14-18H,6-13H2,1-5H3/q+1/t16-,17+,18?,20?
InChIKey
NCCCVLZKNQKUCJ-ZVBHREPYSA-N
Compound name
[(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-propylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

138
Patents

310.2746 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.28188 181.6
[M+Na]+ 333.26382 184.3
[M-H]- 309.26732 181.6
[M+NH4]+ 328.30842 200.4
[M+K]+ 349.23776 176.3
[M+H-H2O]+ 293.27186 178.6
[M+HCOO]- 355.27280 193.0
[M+CH3COO]- 369.28845 203.9
[M+Na-2H]- 331.24927 180.8
[M]+ 310.27405 180.5
[M]- 310.27515 180.5
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

No patent data available for this compound.