CID 725709

4-(4-ethoxyphenyl)-4-oxobutanoic acid

Structural Information

Molecular Formula
C12H14O4
SMILES
CCOC1=CC=C(C=C1)C(=O)CCC(=O)O
InChI
InChI=1S/C12H14O4/c1-2-16-10-5-3-9(4-6-10)11(13)7-8-12(14)15/h3-6H,2,7-8H2,1H3,(H,14,15)
InChIKey
HXMFVOXVXQBEEJ-UHFFFAOYSA-N
Compound name
4-(4-ethoxyphenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

60
Patents

222.0892 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.096476 148.0
[M+Na]+ 245.078418 154.4
[M-H]- 221.081924 150.1
[M+NH4]+ 240.123023 165.4
[M+K]+ 261.052358 152.8
[M+H-H2O]+ 205.086460 141.9
[M+HCOO]- 267.087401 169.3
[M+CH3COO]- 281.103051 187.0
[M+Na-2H]- 243.063866 151.0
[M]+ 222.08865142 150.6
[M]- 222.08974858 150.6
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