CID 5889461

853351-08-3

Structural Information

Molecular Formula

C₁₈H₁₈N₂O₄

SMILES

C1CCN(CC1)C(=O)/C=C/C2=CC=C(O2)C3=CC(=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C18H18N2O4/c21-18(19-11-2-1-3-12-19)10-8-16-7-9-17(24-16)14-5-4-6-15(13-14)20(22)23/h4-10,13H,1-3,11-12H2/b10-8+

InChIKey

DGAFVAKVFXOKOX-CSKARUKUSA-N

Compound name

(E)-3-[5-(3-nitrophenyl)furan-2-yl]-1-piperidin-1-ylprop-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 326.12665 Da
Monoisotopic Mass: 3.2
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]+	327.133926	177.5
[M+Na]+	349.115868	180.6
[M-H]-	325.119374	185.7
[M+NH4]+	344.160473	188.6
[M+K]+	365.089808	173.5
[M+H-H2O]+	309.123910	172.8
[M+HCOO]-	371.124851	196.8
[M+CH3COO]-	385.140501	199.3
[M+Na-2H]-	347.101316	179.9
[M]+	326.12610142	172.9
[M]-	326.12719858	172.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.