CID 54595243

Ethyl 3-hydroxy-3-(3-hydroxyphenyl)butanoate

Structural Information

Molecular Formula
C12H16O4
SMILES
CCOC(=O)CC(C)(C1=CC(=CC=C1)O)O
InChI
InChI=1S/C12H16O4/c1-3-16-11(14)8-12(2,15)9-5-4-6-10(13)7-9/h4-7,13,15H,3,8H2,1-2H3
InChIKey
ORUYRGYWTBCGMB-UHFFFAOYSA-N
Compound name
ethyl 3-hydroxy-3-(3-hydroxyphenyl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.10486 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.112136 149.8
[M+Na]+ 247.094078 156.3
[M-H]- 223.097584 150.8
[M+NH4]+ 242.138683 166.8
[M+K]+ 263.068018 154.5
[M+H-H2O]+ 207.102120 144.5
[M+HCOO]- 269.103061 168.9
[M+CH3COO]- 283.118711 184.2
[M+Na-2H]- 245.079526 154.4
[M]+ 224.10431142 151.4
[M]- 224.10540858 151.4
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

No patent data available for this compound.