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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.11354 160.3
[M+Na]+ 288.09548 165.1
[M-H]- 264.09898 164.5
[M+NH4]+ 283.14008 173.3
[M+K]+ 304.06942 159.7
[M+H-H2O]+ 248.10352 156.5
[M+HCOO]- 310.10446 179.1
[M+CH3COO]- 324.12011 187.9
[M+Na-2H]- 286.08093 163.9
[M]+ 265.10571 156.6
[M]- 265.10681 156.6
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