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]+ 305.18596 178.8
[M+Na]+ 327.16790 182.5
[M-H]- 303.17140 186.2
[M+NH4]+ 322.21250 194.2
[M+K]+ 343.14184 184.0
[M+H-H2O]+ 287.17594 171.4
[M+HCOO]- 349.17688 199.8
[M+CH3COO]- 363.19253 216.8
[M+Na-2H]- 325.15335 180.0
[M]+ 304.17813 183.6
[M]- 304.17923 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.