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
3
Annotation Hits

0
References

1
Patents

190.13577 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.143046 142.7
[M+Na]+ 213.124988 150.5
[M-H]- 189.128494 146.6
[M+NH4]+ 208.169593 163.0
[M+K]+ 229.098928 148.1
[M+H-H2O]+ 173.133030 137.1
[M+HCOO]- 235.133971 165.5
[M+CH3COO]- 249.149621 187.7
[M+Na-2H]- 211.110436 146.4
[M]+ 190.13522142 145.1
[M]- 190.13631858 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

patents stripe