CID 776378

3-amino-3-(3-phenoxyphenyl)propanoic acid

Structural Information

Molecular Formula
C15H15NO3
SMILES
C1=CC=C(C=C1)OC2=CC=CC(=C2)[C@@H](CC(=O)O)N
InChI
InChI=1S/C15H15NO3/c16-14(10-15(17)18)11-5-4-8-13(9-11)19-12-6-2-1-3-7-12/h1-9,14H,10,16H2,(H,17,18)/t14-/m1/s1
InChIKey
DOHHGYXZPWMNKT-CQSZACIVSA-N
Compound name
(3R)-3-amino-3-(3-phenoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

25
Patents

257.1052 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.11248 158.2
[M+Na]+ 280.09442 163.5
[M-H]- 256.09792 162.9
[M+NH4]+ 275.13902 173.1
[M+K]+ 296.06836 160.2
[M+H-H2O]+ 240.10246 150.5
[M+HCOO]- 302.10340 180.0
[M+CH3COO]- 316.11905 195.1
[M+Na-2H]- 278.07987 161.4
[M]+ 257.10465 156.7
[M]- 257.10575 156.7
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