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]+ 384.155406 189.3
[M+Na]+ 406.137348 191.7
[M-H]- 382.140854 197.3
[M+NH4]+ 401.181953 195.9
[M+K]+ 422.111288 185.8
[M+H-H2O]+ 366.145390 183.1
[M+HCOO]- 428.146331 203.5
[M+CH3COO]- 442.161981 212.3
[M+Na-2H]- 404.122796 192.7
[M]+ 383.14758142 186.1
[M]- 383.14867858 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.