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 157.6
[M+Na]+ 274.10497 162.4
[M-H]- 250.10847 162.1
[M+NH4]+ 269.14957 172.2
[M+K]+ 290.07891 163.3
[M+H-H2O]+ 234.11301 150.5
[M+HCOO]- 296.11395 175.3
[M+CH3COO]- 310.12960 195.9
[M+Na-2H]- 272.09042 162.7
[M]+ 251.11520 158.4
[M]- 251.11630 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.