CID 21662354

1-(4-ethylphenyl)-3-methylbutan-1-one

Structural Information

Molecular Formula
C13H18O
SMILES
CCC1=CC=C(C=C1)C(=O)CC(C)C
InChI
InChI=1S/C13H18O/c1-4-11-5-7-12(8-6-11)13(14)9-10(2)3/h5-8,10H,4,9H2,1-3H3
InChIKey
VCIGKTPSWBUYFI-UHFFFAOYSA-N
Compound name
1-(4-ethylphenyl)-3-methylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

190.13577 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.14305 143.8
[M+Na]+ 213.12499 150.3
[M-H]- 189.12849 147.3
[M+NH4]+ 208.16959 163.6
[M+K]+ 229.09893 148.3
[M+H-H2O]+ 173.13303 138.0
[M+HCOO]- 235.13397 165.5
[M+CH3COO]- 249.14962 187.4
[M+Na-2H]- 211.11044 146.8
[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

patents stripe