CID 12052728

1-(4-pentylphenyl)propan-1-one

Structural Information

Molecular Formula
C14H20O
SMILES
CCCCCC1=CC=C(C=C1)C(=O)CC
InChI
InChI=1S/C14H20O/c1-3-5-6-7-12-8-10-13(11-9-12)14(15)4-2/h8-11H,3-7H2,1-2H3
InChIKey
GQKXWKNBTSSVEL-UHFFFAOYSA-N
Compound name
1-(4-pentylphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

204.15141 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.158686 148.5
[M+Na]+ 227.140628 154.8
[M-H]- 203.144134 151.7
[M+NH4]+ 222.185233 167.9
[M+K]+ 243.114568 152.1
[M+H-H2O]+ 187.148670 142.4
[M+HCOO]- 249.149611 170.9
[M+CH3COO]- 263.165261 189.6
[M+Na-2H]- 225.126076 152.2
[M]+ 204.15086142 150.8
[M]- 204.15195858 150.8
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