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]+ 252.123026 157.6
[M+Na]+ 274.104968 162.4
[M-H]- 250.108474 162.1
[M+NH4]+ 269.149573 172.2
[M+K]+ 290.078908 163.3
[M+H-H2O]+ 234.113010 150.5
[M+HCOO]- 296.113951 175.3
[M+CH3COO]- 310.129601 195.9
[M+Na-2H]- 272.090416 162.7
[M]+ 251.11520142 158.4
[M]- 251.11629858 158.4
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.