CID 43139

1,4-benzodioxane, 7-(4-(1-pyrrolidinyl)butyryl)-, maleate

Structural Information

Molecular Formula
C16H21NO3
SMILES
C1CCN(C1)CCCC(=O)C2=CC3=C(C=C2)OCCO3
InChI
InChI=1S/C16H21NO3/c18-14(4-3-9-17-7-1-2-8-17)13-5-6-15-16(12-13)20-11-10-19-15/h5-6,12H,1-4,7-11H2
InChIKey
UCKCIAAUXRFTRG-UHFFFAOYSA-N
Compound name
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrolidin-1-ylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.15213 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.159406 164.5
[M+Na]+ 298.141348 168.4
[M-H]- 274.144854 170.4
[M+NH4]+ 293.185953 178.6
[M+K]+ 314.115288 167.5
[M+H-H2O]+ 258.149390 156.6
[M+HCOO]- 320.150331 179.6
[M+CH3COO]- 334.165981 197.1
[M+Na-2H]- 296.126796 167.2
[M]+ 275.15158142 163.0
[M]- 275.15267858 163.0
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.