CID 794219

1-propanone, 1-(1,3-benzodioxol-5-yl)-3-(diethylamino)-, hydrochloride

Structural Information

Molecular Formula
C14H19NO3
SMILES
CCN(CC)CCC(=O)C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C14H19NO3/c1-3-15(4-2)8-7-12(16)11-5-6-13-14(9-11)18-10-17-13/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKey
YOIPCJACNMYBBZ-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

249.13649 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.143766 159.5
[M+Na]+ 272.125708 165.3
[M-H]- 248.129214 166.1
[M+NH4]+ 267.170313 177.2
[M+K]+ 288.099648 166.3
[M+H-H2O]+ 232.133750 153.2
[M+HCOO]- 294.134691 181.0
[M+CH3COO]- 308.150341 199.8
[M+Na-2H]- 270.111156 164.0
[M]+ 249.13594142 164.3
[M]- 249.13703858 164.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe