CID 105517

Ethanone, 1-(3-butyl-4-methylphenyl)-

Structural Information

Molecular Formula
C13H18O
SMILES
CCCCC1=C(C=CC(=C1)C(=O)C)C
InChI
InChI=1S/C13H18O/c1-4-5-6-12-9-13(11(3)14)8-7-10(12)2/h7-9H,4-6H2,1-3H3
InChIKey
POZXPCYPGRBKIL-UHFFFAOYSA-N
Compound name
1-(3-butyl-4-methylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

190.13577 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.14305 142.7
[M+Na]+ 213.12499 150.5
[M-H]- 189.12849 146.6
[M+NH4]+ 208.16959 163.0
[M+K]+ 229.09893 148.1
[M+H-H2O]+ 173.13303 137.1
[M+HCOO]- 235.13397 165.5
[M+CH3COO]- 249.14962 187.7
[M+Na-2H]- 211.11044 146.4
[M]+ 190.13522 145.1
[M]- 190.13632 145.1
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.