CID 202030

1-(1-((2-benzylphenoxy)methyl)ethyl)-1-methylpyrrolidinium iodide

Structural Information

Molecular Formula
C21H28NO
SMILES
CC(COC1=CC=CC=C1CC2=CC=CC=C2)[N+]3(CCCC3)C
InChI
InChI=1S/C21H28NO/c1-18(22(2)14-8-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-3-5-11-19/h3-7,10-13,18H,8-9,14-17H2,1-2H3/q+1
InChIKey
MTEWGIVATNVDDQ-UHFFFAOYSA-N
Compound name
1-[1-(2-benzylphenoxy)propan-2-yl]-1-methylpyrrolidin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.2171 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.22438 179.6
[M+Na]+ 333.20632 183.5
[M-H]- 309.20982 187.1
[M+NH4]+ 328.25092 195.7
[M+K]+ 349.18026 173.2
[M+H-H2O]+ 293.21436 172.8
[M+HCOO]- 355.21530 198.2
[M+CH3COO]- 369.23095 199.0
[M+Na-2H]- 331.19177 182.5
[M]+ 310.21655 176.5
[M]- 310.21765 176.5
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.