CID 65516

3-acetyloxy-1-benzyl-1-methylpyrrolidinium bromide

Structural Information

Molecular Formula
C14H20NO2
SMILES
CC(=O)OC1CC[N+](C1)(C)CC2=CC=CC=C2
InChI
InChI=1S/C14H20NO2/c1-12(16)17-14-8-9-15(2,11-14)10-13-6-4-3-5-7-13/h3-7,14H,8-11H2,1-2H3/q+1
InChIKey
PANOIMCJTIWCAF-UHFFFAOYSA-N
Compound name
(1-benzyl-1-methylpyrrolidin-1-ium-3-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

234.1494 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.15668 154.6
[M+Na]+ 257.13862 160.8
[M-H]- 233.14212 159.9
[M+NH4]+ 252.18322 174.6
[M+K]+ 273.11256 152.9
[M+H-H2O]+ 217.14666 150.4
[M+HCOO]- 279.14760 174.8
[M+CH3COO]- 293.16325 182.5
[M+Na-2H]- 255.12407 159.7
[M]+ 234.14885 152.5
[M]- 234.14995 152.5
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.