CID 5356520

Nsc59984

Structural Information

Molecular Formula

C₁₂H₁₅N₃O₄

SMILES

CN1CCN(CC1)C(=O)/C=C/C2=CC=C(O2)[N+](=O)[O-]

InChI

InChI=1S/C12H15N3O4/c1-13-6-8-14(9-7-13)11(16)4-2-10-3-5-12(19-10)15(17)18/h2-5H,6-9H2,1H3/b4-2+

InChIKey

QKTRIGNWBRHBFV-DUXPYHPUSA-N

Compound name

(E)-1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 93
Patents: 265.10626 Da
Monoisotopic Mass: 0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	266.11354	158.3
[M+Na]+	288.09548	168.7
[M+NH4]+	283.14008	163.9
[M+K]+	304.06942	168.9
[M-H]-	264.09898	161.3
[M+Na-2H]-	286.08093	161.4
[M]+	265.10571	160.0
[M]-	265.10681	160.0

Literature stripe

literature stripe

Patent stripe

patents stripe