CID 24845563

Pyrrolidinium, 1-ethyl-3-hydroxy-1-methyl-, iodide, alpha-phenylcyclohexaneacetate

Structural Information

Molecular Formula
C21H32NO2
SMILES
CC[N+]1(CCC(C1)OC(=O)C(C2CCCCC2)C3=CC=CC=C3)C
InChI
InChI=1S/C21H32NO2/c1-3-22(2)15-14-19(16-22)24-21(23)20(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4,6-7,10-11,18-20H,3,5,8-9,12-16H2,1-2H3/q+1
InChIKey
JCNIVMPGEFCTQR-UHFFFAOYSA-N
Compound name
(1-ethyl-1-methylpyrrolidin-1-ium-3-yl) 2-cyclohexyl-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.24332 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.250596 185.9
[M+Na]+ 353.232538 186.6
[M-H]- 329.236044 192.3
[M+NH4]+ 348.277143 200.8
[M+K]+ 369.206478 177.5
[M+H-H2O]+ 313.240580 179.4
[M+HCOO]- 375.241521 199.5
[M+CH3COO]- 389.257171 201.1
[M+Na-2H]- 351.217986 184.9
[M]+ 330.24277142 178.4
[M]- 330.24386858 178.4
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.