CID 3019997

84604-79-5

Structural Information

Molecular Formula
C21H28NO3
SMILES
CC[N+](CC)(CC)CCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O
InChI
InChI=1S/C21H27NO3/c1-4-22(5-2,6-3)14-15-25-18-12-13-19(20(23)16-18)21(24)17-10-8-7-9-11-17/h7-13,16H,4-6,14-15H2,1-3H3/p+1
InChIKey
WQEYRKGEQDLGRQ-UHFFFAOYSA-O
Compound name
2-(4-benzoyl-3-hydroxyphenoxy)ethyl-triethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.2069 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.214176 184.9
[M+Na]+ 365.196118 189.3
[M-H]- 341.199624 191.1
[M+NH4]+ 360.240723 197.8
[M+K]+ 381.170058 180.1
[M+H-H2O]+ 325.204160 179.2
[M+HCOO]- 387.205101 205.5
[M+CH3COO]- 401.220751 209.6
[M+Na-2H]- 363.181566 190.1
[M]+ 342.20635142 187.2
[M]- 342.20744858 187.2
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.