CID 2729903

3-ethoxy-3-oxo-2-phenylpropanoic acid

Structural Information

Molecular Formula
C11H12O4
SMILES
CCOC(=O)C(C1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C11H12O4/c1-2-15-11(14)9(10(12)13)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,13)
InChIKey
INQWZSLKTMTMSK-UHFFFAOYSA-N
Compound name
3-ethoxy-3-oxo-2-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

176
Patents

208.07356 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.080836 144.4
[M+Na]+ 231.062778 150.2
[M-H]- 207.066284 146.4
[M+NH4]+ 226.107383 162.1
[M+K]+ 247.036718 149.3
[M+H-H2O]+ 191.070820 138.4
[M+HCOO]- 253.071761 165.1
[M+CH3COO]- 267.087411 183.1
[M+Na-2H]- 229.048226 147.3
[M]+ 208.07301142 145.5
[M]- 208.07410858 145.5
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