CID 9816147

222555-06-8

Structural Information

Molecular Formula
C13H18O4
SMILES
CCO[C@@H](CC1=CC=C(C=C1)O)C(=O)OCC
InChI
InChI=1S/C13H18O4/c1-3-16-12(13(15)17-4-2)9-10-5-7-11(14)8-6-10/h5-8,12,14H,3-4,9H2,1-2H3/t12-/m0/s1
InChIKey
NEJJCKFYYBEQRQ-LBPRGKRZSA-N
Compound name
ethyl (2S)-2-ethoxy-3-(4-hydroxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

333
Patents

238.12051 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.127786 154.4
[M+Na]+ 261.109728 160.2
[M-H]- 237.113234 156.3
[M+NH4]+ 256.154333 171.4
[M+K]+ 277.083668 159.0
[M+H-H2O]+ 221.117770 148.0
[M+HCOO]- 283.118711 175.2
[M+CH3COO]- 297.134361 190.2
[M+Na-2H]- 259.095176 156.8
[M]+ 238.11996142 158.0
[M]- 238.12105858 158.0
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