CID 6446798

Brn 0829519

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]+ 317.18596 176.9
[M+Na]+ 339.16790 187.3
[M+NH4]+ 334.21250 183.2
[M+K]+ 355.14184 183.8
[M-H]- 315.17140 180.9
[M+Na-2H]- 337.15335 178.7
[M]+ 316.17813 179.2
[M]- 316.17923 179.2
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.