CID 13329815

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

Structural Information

Molecular Formula
C12H14O4
SMILES
CCOC(=O)C(C)(C1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C12H14O4/c1-3-16-11(15)12(2,10(13)14)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H,13,14)
InChIKey
RDKPEKUJILTPNU-UHFFFAOYSA-N
Compound name
3-ethoxy-2-methyl-3-oxo-2-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

222.0892 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.09648 148.2
[M+Na]+ 245.07842 154.2
[M-H]- 221.08192 150.3
[M+NH4]+ 240.12302 165.5
[M+K]+ 261.05236 153.1
[M+H-H2O]+ 205.08646 142.6
[M+HCOO]- 267.08740 168.0
[M+CH3COO]- 281.10305 185.5
[M+Na-2H]- 243.06387 152.7
[M]+ 222.08865 149.9
[M]- 222.08975 149.9
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