CID 2733848

Ethyl (r)-2-hydroxy-4-phenylbutyrate

Structural Information

Molecular Formula
C12H16O3
SMILES
CCOC(=O)[C@@H](CCC1=CC=CC=C1)O
InChI
InChI=1S/C12H16O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3/t11-/m1/s1
InChIKey
ZJYKSSGYDPNKQS-LLVKDONJSA-N
Compound name
ethyl (2R)-2-hydroxy-4-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

233
Patents

208.10994 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11722 147.6
[M+Na]+ 231.09916 153.1
[M-H]- 207.10266 149.4
[M+NH4]+ 226.14376 165.6
[M+K]+ 247.07310 151.5
[M+H-H2O]+ 191.10720 141.5
[M+HCOO]- 253.10814 168.6
[M+CH3COO]- 267.12379 183.9
[M+Na-2H]- 229.08461 151.2
[M]+ 208.10939 149.0
[M]- 208.11049 149.0
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