CID 154699663

Ns00117410

Structural Information

Molecular Formula

C₁₆H₁₆N₂O₂S

SMILES

CC(C#CC1=CC=C(S1)C(C2=CC=CC=C2)O)NC(=O)N

InChI

InChI=1S/C16H16N2O2S/c1-11(18-16(17)20)7-8-13-9-10-14(21-13)15(19)12-5-3-2-4-6-12/h2-6,9-11,15,19H,1H3,(H3,17,18,20)

InChIKey

HXOAUZPJYPAHKC-UHFFFAOYSA-N

Compound name

4-[5-[hydroxy(phenyl)methyl]thiophen-2-yl]but-3-yn-2-ylurea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 300.09326 Da
Monoisotopic Mass: 1.8
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]+	301.100536	183.5
[M+Na]+	323.082478	190.8
[M-H]-	299.085984	186.3
[M+NH4]+	318.127083	197.1
[M+K]+	339.056418	184.7
[M+H-H2O]+	283.090520	170.2
[M+HCOO]-	345.091461	194.5
[M+CH3COO]-	359.107111	207.8
[M+Na-2H]-	321.067926	179.3
[M]+	300.09271142	176.4
[M]-	300.09380858	176.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.