CID 71528

Troxypyrrolidinium

Structural Information

Molecular Formula
C18H28NO5
SMILES
CC[N+]1(CCCC1)CCOC(=O)C2=CC(=C(C(=C2)OC)OC)OC
InChI
InChI=1S/C18H28NO5/c1-5-19(8-6-7-9-19)10-11-24-18(20)14-12-15(21-2)17(23-4)16(13-14)22-3/h12-13H,5-11H2,1-4H3/q+1
InChIKey
FYDIOQNEQHPRNW-UHFFFAOYSA-N
Compound name
2-(1-ethylpyrrolidin-1-ium-1-yl)ethyl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

17
Patents

338.19675 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.20403 180.2
[M+Na]+ 361.18597 185.9
[M-H]- 337.18947 185.4
[M+NH4]+ 356.23057 196.2
[M+K]+ 377.15991 178.9
[M+H-H2O]+ 321.19401 175.5
[M+HCOO]- 383.19495 199.5
[M+CH3COO]- 397.21060 202.6
[M+Na-2H]- 359.17142 182.7
[M]+ 338.19620 184.5
[M]- 338.19730 184.5
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