CID 12569542

Ethyl 3-hydroxy-4-methoxy-mandelate

Structural Information

Molecular Formula
C11H14O5
SMILES
CCOC(=O)C(C1=CC(=C(C=C1)OC)O)O
InChI
InChI=1S/C11H14O5/c1-3-16-11(14)10(13)7-4-5-9(15-2)8(12)6-7/h4-6,10,12-13H,3H2,1-2H3
InChIKey
TVPGKWGQPSIRLU-UHFFFAOYSA-N
Compound name
ethyl 2-hydroxy-2-(3-hydroxy-4-methoxyphenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

226.08412 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.091396 147.5
[M+Na]+ 249.073338 154.6
[M-H]- 225.076844 148.8
[M+NH4]+ 244.117943 164.5
[M+K]+ 265.047278 153.7
[M+H-H2O]+ 209.081380 141.8
[M+HCOO]- 271.082321 167.7
[M+CH3COO]- 285.097971 185.1
[M+Na-2H]- 247.058786 149.9
[M]+ 226.08357142 150.4
[M]- 226.08466858 150.4
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