CID 6446798

1-penten-3-one, 4-methyl-1-(3,4-methylenedioxyphenyl)-5-(4-methyl-1-piperazinyl)-

Structural Information

Molecular Formula
C18H24N2O3
SMILES
CC(CN1CCN(CC1)C)C(=O)/C=C/C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C18H24N2O3/c1-14(12-20-9-7-19(2)8-10-20)16(21)5-3-15-4-6-17-18(11-15)23-13-22-17/h3-6,11,14H,7-10,12-13H2,1-2H3/b5-3+
InChIKey
AQNFQYIAWPDOTC-HWKANZROSA-N
Compound name
(E)-1-(1,3-benzodioxol-5-yl)-4-methyl-5-(4-methylpiperazin-1-yl)pent-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.17868 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.185956 178.2
[M+Na]+ 339.167898 182.2
[M-H]- 315.171404 182.8
[M+NH4]+ 334.212503 189.4
[M+K]+ 355.141838 180.5
[M+H-H2O]+ 299.175940 169.3
[M+HCOO]- 361.176881 190.3
[M+CH3COO]- 375.192531 206.6
[M+Na-2H]- 337.153346 177.6
[M]+ 316.17813142 176.9
[M]- 316.17922858 176.9
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.