CID 6862724

5-phenyl-2-furaldehyde semicarbazone

Structural Information

Molecular Formula

C₁₂H₁₁N₃O₂

SMILES

C1=CC=C(C=C1)C2=CC=C(O2)/C=N/NC(=O)N

InChI

InChI=1S/C12H11N3O2/c13-12(16)15-14-8-10-6-7-11(17-10)9-4-2-1-3-5-9/h1-8H,(H3,13,15,16)/b14-8+

InChIKey

OEXTZFFHFSVLLY-RIYZIHGNSA-N

Compound name

[(E)-(5-phenylfuran-2-yl)methylideneamino]urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 229.08513 Da
Monoisotopic Mass: 1.7
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]+	230.092406	149.7
[M+Na]+	252.074348	156.2
[M-H]-	228.077854	158.3
[M+NH4]+	247.118953	167.3
[M+K]+	268.048288	154.7
[M+H-H2O]+	212.082390	141.8
[M+HCOO]-	274.083331	178.4
[M+CH3COO]-	288.098981	195.9
[M+Na-2H]-	250.059796	155.9
[M]+	229.08458142	149.2
[M]-	229.08567858	149.2

Literature stripe

literature stripe

Patent stripe

patents stripe