CID 3566377

477328-88-4

Structural Information

Molecular Formula
C21H24N2O4
SMILES
COC1=CC=C(C=C1)N2CCN(CC2)CCC(=O)C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C21H24N2O4/c1-25-18-5-3-17(4-6-18)23-12-10-22(11-13-23)9-8-19(24)16-2-7-20-21(14-16)27-15-26-20/h2-7,14H,8-13,15H2,1H3
InChIKey
MPKQUPHPOPNTSL-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.1736 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.18088 188.1
[M+Na]+ 391.16282 192.6
[M-H]- 367.16632 196.1
[M+NH4]+ 386.20742 196.7
[M+K]+ 407.13676 190.7
[M+H-H2O]+ 351.17086 177.7
[M+HCOO]- 413.17180 201.4
[M+CH3COO]- 427.18745 196.8
[M+Na-2H]- 389.14827 188.5
[M]+ 368.17305 188.3
[M]- 368.17415 188.3
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.