CID 206916

28866-60-6

Structural Information

Molecular Formula
C21H36N2O2
SMILES
CC1CC(C(C[N+]1(C)C)(C)C[N+](C)(C)C)(C2=CC=CC=C2)OC(=O)C
InChI
InChI=1S/C21H36N2O2/c1-17-14-21(25-18(2)24,19-12-10-9-11-13-19)20(3,15-22(4,5)6)16-23(17,7)8/h9-13,17H,14-16H2,1-8H3/q+2
InChIKey
ZOWXHNDKXWCAIC-UHFFFAOYSA-N
Compound name
(4-acetyloxy-1,1,3,6-tetramethyl-4-phenylpiperidin-1-ium-3-yl)methyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.27768 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.28496 177.7
[M+Na]+ 371.26690 183.3
[M-H]- 347.27040 184.4
[M+NH4]+ 366.31150 195.9
[M+K]+ 387.24084 171.0
[M+H-H2O]+ 331.27494 176.8
[M+HCOO]- 393.27588 193.6
[M+CH3COO]- 407.29153 206.9
[M+Na-2H]- 369.25235 186.9
[M]+ 348.27713 176.6
[M]- 348.27823 176.6
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.