CID 49866

Diethyl 2-aminoethyl-(3,4-methylenedioxyphenyl)malonate hydrochloride

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]+ 324.14418 175.3
[M+Na]+ 346.12612 180.0
[M-H]- 322.12962 179.9
[M+NH4]+ 341.17072 188.8
[M+K]+ 362.10006 181.3
[M+H-H2O]+ 306.13416 169.3
[M+HCOO]- 368.13510 193.2
[M+CH3COO]- 382.15075 207.7
[M+Na-2H]- 344.11157 179.1
[M]+ 323.13635 181.0
[M]- 323.13745 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.