CID 4464468

1-{4-[(2-ethylhexyl)oxy]phenyl}ethan-1-one

Structural Information

Molecular Formula
C16H24O2
SMILES
CCCCC(CC)COC1=CC=C(C=C1)C(=O)C
InChI
InChI=1S/C16H24O2/c1-4-6-7-14(5-2)12-18-16-10-8-15(9-11-16)13(3)17/h8-11,14H,4-7,12H2,1-3H3
InChIKey
YUMOBFWFAISUNO-UHFFFAOYSA-N
Compound name
1-[4-(2-ethylhexoxy)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

248.17763 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.184906 161.5
[M+Na]+ 271.166848 166.6
[M-H]- 247.170354 164.3
[M+NH4]+ 266.211453 178.9
[M+K]+ 287.140788 164.4
[M+H-H2O]+ 231.174890 154.8
[M+HCOO]- 293.175831 182.4
[M+CH3COO]- 307.191481 198.4
[M+Na-2H]- 269.152296 162.8
[M]+ 248.17708142 165.3
[M]- 248.17817858 165.3
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