CID 7047009

1285518-49-1

Structural Information

Molecular Formula
C13H17NO4
SMILES
CCOC(=O)C[C@@H](C1=CC2=C(C=C1)OCCO2)N
InChI
InChI=1S/C13H17NO4/c1-2-16-13(15)8-10(14)9-3-4-11-12(7-9)18-6-5-17-11/h3-4,7,10H,2,5-6,8,14H2,1H3/t10-/m0/s1
InChIKey
UPDOMKNNTODYIN-JTQLQIEISA-N
Compound name
ethyl (3S)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.11575 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.12303 156.9
[M+Na]+ 274.10497 167.1
[M+NH4]+ 269.14957 163.9
[M+K]+ 290.07891 163.0
[M-H]- 250.10847 161.0
[M+Na-2H]- 272.09042 159.6
[M]+ 251.11520 159.2
[M]- 251.11630 159.2
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.