CID 11149906

(2s)-2-(4-ethylphenoxy)-3-phenylpropanoic acid

Structural Information

Molecular Formula
C17H18O3
SMILES
CCC1=CC=C(C=C1)O[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C17H18O3/c1-2-13-8-10-15(11-9-13)20-16(17(18)19)12-14-6-4-3-5-7-14/h3-11,16H,2,12H2,1H3,(H,18,19)/t16-/m0/s1
InChIKey
CJMVTSLLWMPEKQ-INIZCTEOSA-N
Compound name
(2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

270.12558 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.132856 163.0
[M+Na]+ 293.114798 168.3
[M-H]- 269.118304 167.9
[M+NH4]+ 288.159403 178.1
[M+K]+ 309.088738 165.0
[M+H-H2O]+ 253.122840 155.3
[M+HCOO]- 315.123781 183.7
[M+CH3COO]- 329.139431 196.6
[M+Na-2H]- 291.100246 165.8
[M]+ 270.12503142 163.9
[M]- 270.12612858 163.9
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