CID 46767

Benzilyloxypropyldimethylethylammonium chloride

Structural Information

Molecular Formula
C21H28NO3
SMILES
CC[N+](C)(C)CCCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O
InChI
InChI=1S/C21H28NO3/c1-4-22(2,3)16-11-17-25-20(23)21(24,18-12-7-5-8-13-18)19-14-9-6-10-15-19/h5-10,12-15,24H,4,11,16-17H2,1-3H3/q+1
InChIKey
ADHCYSKWKFMJCB-UHFFFAOYSA-N
Compound name
ethyl-[3-(2-hydroxy-2,2-diphenylacetyl)oxypropyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.2069 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.214176 184.4
[M+Na]+ 365.196118 187.4
[M-H]- 341.199624 190.2
[M+NH4]+ 360.240723 196.8
[M+K]+ 381.170058 178.7
[M+H-H2O]+ 325.204160 178.9
[M+HCOO]- 387.205101 203.4
[M+CH3COO]- 401.220751 207.1
[M+Na-2H]- 363.181566 192.1
[M]+ 342.20635142 185.2
[M]- 342.20744858 185.2
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.