CID 316983

4-(4-ethylphenyl)-4-oxobutanoic acid

Structural Information

Molecular Formula
C12H14O3
SMILES
CCC1=CC=C(C=C1)C(=O)CCC(=O)O
InChI
InChI=1S/C12H14O3/c1-2-9-3-5-10(6-4-9)11(13)7-8-12(14)15/h3-6H,2,7-8H2,1H3,(H,14,15)
InChIKey
ZLHLIRYSBPOFQB-UHFFFAOYSA-N
Compound name
4-(4-ethylphenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

60
Patents

206.0943 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.10158 145.0
[M+Na]+ 229.08352 151.6
[M-H]- 205.08702 147.2
[M+NH4]+ 224.12812 163.2
[M+K]+ 245.05746 149.4
[M+H-H2O]+ 189.09156 139.2
[M+HCOO]- 251.09250 166.2
[M+CH3COO]- 265.10815 184.9
[M+Na-2H]- 227.06897 148.0
[M]+ 206.09375 146.2
[M]- 206.09485 146.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe