CID 98879

4'-heptylacetophenone

Structural Information

Molecular Formula
C15H22O
SMILES
CCCCCCCC1=CC=C(C=C1)C(=O)C
InChI
InChI=1S/C15H22O/c1-3-4-5-6-7-8-14-9-11-15(12-10-14)13(2)16/h9-12H,3-8H2,1-2H3
InChIKey
UQBRZOXCKKBKDU-UHFFFAOYSA-N
Compound name
1-(4-heptylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

314
Patents

218.16707 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.17435 153.5
[M+Na]+ 241.15629 166.0
[M+NH4]+ 236.20089 161.9
[M+K]+ 257.13023 157.8
[M-H]- 217.15979 155.9
[M+Na-2H]- 239.14174 159.7
[M]+ 218.16652 156.0
[M]- 218.16762 156.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe