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

6
Patents

234.1256 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.13288 153.8
[M+Na]+ 257.11482 159.0
[M-H]- 233.11832 155.8
[M+NH4]+ 252.15942 170.7
[M+K]+ 273.08876 157.4
[M+H-H2O]+ 217.12286 147.9
[M+HCOO]- 279.12380 172.3
[M+CH3COO]- 293.13945 192.8
[M+Na-2H]- 255.10027 153.3
[M]+ 234.12505 154.5
[M]- 234.12615 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