CID 4403716

477328-85-1

Structural Information

Molecular Formula
C20H21N3O5
SMILES
C1CN(CCN1CCC(=O)C2=CC3=C(C=C2)OCO3)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C20H21N3O5/c24-18(15-1-6-19-20(13-15)28-14-27-19)7-8-21-9-11-22(12-10-21)16-2-4-17(5-3-16)23(25)26/h1-6,13H,7-12,14H2
InChIKey
OBJJDVZVLHYNCQ-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

383.14813 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.15541 187.2
[M+Na]+ 406.13735 200.0
[M+NH4]+ 401.18195 193.4
[M+K]+ 422.11129 198.8
[M-H]- 382.14085 195.0
[M+Na-2H]- 404.12280 191.8
[M]+ 383.14758 191.0
[M]- 383.14868 191.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.