CID 3049312

64647-11-6

Structural Information

Molecular Formula
C17H26NO2
SMILES
C[N+]1(CCCCC1)[C@H]2CCCO[C@H]2OC3=CC=CC=C3
InChI
InChI=1S/C17H26NO2/c1-18(12-6-3-7-13-18)16-11-8-14-19-17(16)20-15-9-4-2-5-10-15/h2,4-5,9-10,16-17H,3,6-8,11-14H2,1H3/q+1/t16-,17-/m0/s1
InChIKey
WOIOUHYXSVCMMA-IRXDYDNUSA-N
Compound name
1-methyl-1-[(2S,3S)-2-phenoxyoxan-3-yl]piperidin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.19635 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.20363 168.2
[M+Na]+ 299.18557 170.1
[M-H]- 275.18907 175.3
[M+NH4]+ 294.23017 182.2
[M+K]+ 315.15951 162.7
[M+H-H2O]+ 259.19361 161.1
[M+HCOO]- 321.19455 181.8
[M+CH3COO]- 335.21020 190.0
[M+Na-2H]- 297.17102 173.8
[M]+ 276.19580 159.8
[M]- 276.19690 159.8
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.