CID 48183

66859-44-7

Structural Information

Molecular Formula
C13H17NO4
SMILES
CCOC(=O)C(CCN)C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C13H17NO4/c1-2-16-13(15)10(5-6-14)9-3-4-11-12(7-9)18-8-17-11/h3-4,7,10H,2,5-6,8,14H2,1H3
InChIKey
QICUGJMOBGFFRY-UHFFFAOYSA-N
Compound name
ethyl 4-amino-2-(1,3-benzodioxol-5-yl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

251.11575 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.123026 158.3
[M+Na]+ 274.104968 164.0
[M-H]- 250.108474 163.1
[M+NH4]+ 269.149573 174.8
[M+K]+ 290.078908 164.6
[M+H-H2O]+ 234.113010 152.2
[M+HCOO]- 296.113951 178.2
[M+CH3COO]- 310.129601 195.3
[M+Na-2H]- 272.090416 162.0
[M]+ 251.11520142 161.3
[M]- 251.11629858 161.3
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.