CID 3084705

2-(2-ethylhexyloxy)-2-phenylacetophenone

Structural Information

Molecular Formula
C22H28O2
SMILES
CCCC[C@@H](CC)CO[C@@H](C1=CC=CC=C1)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C22H28O2/c1-3-5-12-18(4-2)17-24-22(20-15-10-7-11-16-20)21(23)19-13-8-6-9-14-19/h6-11,13-16,18,22H,3-5,12,17H2,1-2H3/t18-,22+/m1/s1
InChIKey
BKQRBKNZMLWPDY-GCJKJVERSA-N
Compound name
(2S)-2-[(2R)-2-ethylhexoxy]-1,2-diphenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

324.20892 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.216196 183.4
[M+Na]+ 347.198138 185.7
[M-H]- 323.201644 188.3
[M+NH4]+ 342.242743 196.5
[M+K]+ 363.172078 181.9
[M+H-H2O]+ 307.206180 174.4
[M+HCOO]- 369.207121 202.5
[M+CH3COO]- 383.222771 211.6
[M+Na-2H]- 345.183586 183.2
[M]+ 324.20837142 185.4
[M]- 324.20946858 185.4
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.