CID 5477761

1-penten-3-one, 1-(1,3-benzodioxol-5-yl)-5-(dimethylamino)-4-((dimethylamino)methyl)-, dihydrochloride, (e)-

Structural Information

Molecular Formula
C17H24N2O3
SMILES
CN(C)CC(CN(C)C)C(=O)/C=C/C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C17H24N2O3/c1-18(2)10-14(11-19(3)4)15(20)7-5-13-6-8-16-17(9-13)22-12-21-16/h5-9,14H,10-12H2,1-4H3/b7-5+
InChIKey
AKSYZSURTYBMGJ-FNORWQNLSA-N
Compound name
(E)-1-(1,3-benzodioxol-5-yl)-5-(dimethylamino)-4-[(dimethylamino)methyl]pent-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.17868 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.185956 178.8
[M+Na]+ 327.167898 182.5
[M-H]- 303.171404 186.2
[M+NH4]+ 322.212503 194.2
[M+K]+ 343.141838 184.0
[M+H-H2O]+ 287.175940 171.4
[M+HCOO]- 349.176881 199.8
[M+CH3COO]- 363.192531 216.8
[M+Na-2H]- 325.153346 180.0
[M]+ 304.17813142 183.6
[M]- 304.17922858 183.6
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.