CID 98878

4'-pentylacetophenone

Structural Information

Molecular Formula
C13H18O
SMILES
CCCCCC1=CC=C(C=C1)C(=O)C
InChI
InChI=1S/C13H18O/c1-3-4-5-6-12-7-9-13(10-8-12)11(2)14/h7-10H,3-6H2,1-2H3
InChIKey
KBKGPMDADJLBEM-UHFFFAOYSA-N
Compound name
1-(4-pentylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4660
Patents

190.13577 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.14305 144.5
[M+Na]+ 213.12499 157.3
[M+NH4]+ 208.16959 153.2
[M+K]+ 229.09893 149.7
[M-H]- 189.12849 146.9
[M+Na-2H]- 211.11044 151.2
[M]+ 190.13522 147.0
[M]- 190.13632 147.0
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