CID 66248

Benzilonium

Structural Information

Molecular Formula
C22H28NO3
SMILES
CC[N+]1(CCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)CC
InChI
InChI=1S/C22H28NO3/c1-3-23(4-2)16-15-20(17-23)26-21(24)22(25,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20,25H,3-4,15-17H2,1-2H3/q+1
InChIKey
ZKCWITXZGWUJAV-UHFFFAOYSA-N
Compound name
(1,1-diethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

28
References

1817
Patents

354.2069 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.214176 189.3
[M+Na]+ 377.196118 192.7
[M-H]- 353.199624 195.7
[M+NH4]+ 372.240723 202.9
[M+K]+ 393.170058 182.7
[M+H-H2O]+ 337.204160 183.3
[M+HCOO]- 399.205101 205.0
[M+CH3COO]- 413.220751 201.9
[M+Na-2H]- 375.181566 193.0
[M]+ 354.20635142 186.3
[M]- 354.20744858 186.3
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