CID 24209060

2-acetyl-3-(4-ethylphenyl)butanoic acid

Structural Information

Molecular Formula
C14H18O3
SMILES
CCC1=CC=C(C=C1)C(C)C(C(=O)C)C(=O)O
InChI
InChI=1S/C14H18O3/c1-4-11-5-7-12(8-6-11)9(2)13(10(3)15)14(16)17/h5-9,13H,4H2,1-3H3,(H,16,17)
InChIKey
GJVNRNNEIQSOIK-UHFFFAOYSA-N
Compound name
2-acetyl-3-(4-ethylphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

234.1256 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.132876 153.8
[M+Na]+ 257.114818 159.0
[M-H]- 233.118324 155.8
[M+NH4]+ 252.159423 170.7
[M+K]+ 273.088758 157.4
[M+H-H2O]+ 217.122860 147.9
[M+HCOO]- 279.123801 172.3
[M+CH3COO]- 293.139451 192.8
[M+Na-2H]- 255.100266 153.3
[M]+ 234.12505142 154.5
[M]- 234.12614858 154.5
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