CID 49866

67465-33-2

Structural Information

Molecular Formula
C16H21NO6
SMILES
CCOC(=O)C(CCN)(C1=CC2=C(C=C1)OCO2)C(=O)OCC
InChI
InChI=1S/C16H21NO6/c1-3-20-14(18)16(7-8-17,15(19)21-4-2)11-5-6-12-13(9-11)23-10-22-12/h5-6,9H,3-4,7-8,10,17H2,1-2H3
InChIKey
UEBHSYKZMOFALR-UHFFFAOYSA-N
Compound name
diethyl 2-(2-aminoethyl)-2-(1,3-benzodioxol-5-yl)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.1369 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.144176 175.3
[M+Na]+ 346.126118 180.0
[M-H]- 322.129624 179.9
[M+NH4]+ 341.170723 188.8
[M+K]+ 362.100058 181.3
[M+H-H2O]+ 306.134160 169.3
[M+HCOO]- 368.135101 193.2
[M+CH3COO]- 382.150751 207.7
[M+Na-2H]- 344.111566 179.1
[M]+ 323.13635142 181.0
[M]- 323.13744858 181.0
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.