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]+ 277.203626 168.2
[M+Na]+ 299.185568 170.1
[M-H]- 275.189074 175.3
[M+NH4]+ 294.230173 182.2
[M+K]+ 315.159508 162.7
[M+H-H2O]+ 259.193610 161.1
[M+HCOO]- 321.194551 181.8
[M+CH3COO]- 335.210201 190.0
[M+Na-2H]- 297.171016 173.8
[M]+ 276.19580142 159.8
[M]- 276.19689858 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.