CID 2865149

16264-08-7

Structural Information

Molecular Formula
C12H15N3O3
SMILES
CC(=O)N1CCN(CC1)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H15N3O3/c1-10(16)13-6-8-14(9-7-13)11-2-4-12(5-3-11)15(17)18/h2-5H,6-9H2,1H3
InChIKey
QUZMCJMGHMRZHA-UHFFFAOYSA-N
Compound name
1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

188
Patents

249.11134 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.11862 155.0
[M+Na]+ 272.10056 159.7
[M-H]- 248.10406 158.5
[M+NH4]+ 267.14516 168.1
[M+K]+ 288.07450 153.3
[M+H-H2O]+ 232.10860 150.7
[M+HCOO]- 294.10954 173.6
[M+CH3COO]- 308.12519 187.3
[M+Na-2H]- 270.08601 160.1
[M]+ 249.11079 149.5
[M]- 249.11189 149.5
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

patents stripe