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 189.3
[M+Na]+ 406.13735 191.7
[M-H]- 382.14085 197.3
[M+NH4]+ 401.18195 195.9
[M+K]+ 422.11129 185.8
[M+H-H2O]+ 366.14539 183.1
[M+HCOO]- 428.14633 203.5
[M+CH3COO]- 442.16198 212.3
[M+Na-2H]- 404.12280 192.7
[M]+ 383.14758 186.1
[M]- 383.14868 186.1
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.