CID 23781

(1-((2-benzylphenoxy)methyl)ethyl)diethylmethylammonium iodide

Structural Information

Molecular Formula
C21H30NO
SMILES
CC[N+](C)(CC)C(C)COC1=CC=CC=C1CC2=CC=CC=C2
InChI
InChI=1S/C21H30NO/c1-5-22(4,6-2)18(3)17-23-21-15-11-10-14-20(21)16-19-12-8-7-9-13-19/h7-15,18H,5-6,16-17H2,1-4H3/q+1
InChIKey
WAPORKHZXDDVDW-UHFFFAOYSA-N
Compound name
1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.23273 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.24001 179.6
[M+Na]+ 335.22195 183.4
[M-H]- 311.22545 186.7
[M+NH4]+ 330.26655 194.3
[M+K]+ 351.19589 174.4
[M+H-H2O]+ 295.22999 173.7
[M+HCOO]- 357.23093 201.1
[M+CH3COO]- 371.24658 208.2
[M+Na-2H]- 333.20740 185.5
[M]+ 312.23218 181.2
[M]- 312.23328 181.2
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.