CID 3021867

5-(4-(4-nitrophenyl)piperazin-1-yl)pyrrolidin-2-one

Structural Information

Molecular Formula
C14H18N4O3
SMILES
C1CC(=O)NC1N2CCN(CC2)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H18N4O3/c19-14-6-5-13(15-14)17-9-7-16(8-10-17)11-1-3-12(4-2-11)18(20)21/h1-4,13H,5-10H2,(H,15,19)
InChIKey
ATFIUSYFDXNZBU-UHFFFAOYSA-N
Compound name
5-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

290.13788 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.14516 166.6
[M+Na]+ 313.12710 169.7
[M-H]- 289.13060 170.3
[M+NH4]+ 308.17170 177.3
[M+K]+ 329.10104 161.3
[M+H-H2O]+ 273.13514 160.9
[M+HCOO]- 335.13608 181.8
[M+CH3COO]- 349.15173 191.3
[M+Na-2H]- 311.11255 168.9
[M]+ 290.13733 156.8
[M]- 290.13843 156.8
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

patents stripe