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
5
Annotation Hits

28
References

1706
Patents

354.2069 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.21418 189.3
[M+Na]+ 377.19612 192.7
[M-H]- 353.19962 195.7
[M+NH4]+ 372.24072 202.9
[M+K]+ 393.17006 182.7
[M+H-H2O]+ 337.20416 183.3
[M+HCOO]- 399.20510 205.0
[M+CH3COO]- 413.22075 201.9
[M+Na-2H]- 375.18157 193.0
[M]+ 354.20635 186.3
[M]- 354.20745 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