CID 5749

Oxyphenonium

Structural Information

Molecular Formula
C21H34NO3
SMILES
CC[N+](C)(CC)CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O
InChI
InChI=1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1
InChIKey
GFRUPHOKLBPHTQ-UHFFFAOYSA-N
Compound name
2-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxyethyl-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

206
References

3131
Patents

348.25388 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.26116 186.3
[M+Na]+ 371.24310 186.3
[M-H]- 347.24660 190.9
[M+NH4]+ 366.28770 198.3
[M+K]+ 387.21704 178.3
[M+H-H2O]+ 331.25114 181.2
[M+HCOO]- 393.25208 201.2
[M+CH3COO]- 407.26773 208.1
[M+Na-2H]- 369.22855 191.5
[M]+ 348.25333 183.0
[M]- 348.25443 183.0
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

patents stripe