CID 71522

Etipirium iodide

Structural Information

Molecular Formula
C21H26NO3
SMILES
C[N+]1(CCCC1)CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O
InChI
InChI=1S/C21H26NO3/c1-22(14-8-9-15-22)16-17-25-20(23)21(24,18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-7,10-13,24H,8-9,14-17H2,1H3/q+1
InChIKey
VQBOTFUMIIUSAV-UHFFFAOYSA-N
Compound name
2-(1-methylpyrrolidin-1-ium-1-yl)ethyl 2-hydroxy-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1678
Patents

340.19125 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.19853 185.4
[M+Na]+ 363.18047 188.4
[M-H]- 339.18397 191.6
[M+NH4]+ 358.22507 199.3
[M+K]+ 379.15441 178.5
[M+H-H2O]+ 323.18851 179.4
[M+HCOO]- 385.18945 201.5
[M+CH3COO]- 399.20510 197.9
[M+Na-2H]- 361.16592 190.2
[M]+ 340.19070 181.7
[M]- 340.19180 181.7
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

patents stripe