CID 16737446

Sp-203 f-18

Structural Information

Molecular Formula

C₁₃H₆F₂N₂S

SMILES

C1=C(C=C(C=C1C#N)F)C#CC2=CSC(=N2)C[18F]

InChI

InChI=1S/C13H6F2N2S/c14-6-13-17-12(8-18-13)2-1-9-3-10(7-16)5-11(15)4-9/h3-5,8H,6H2/i14-1

InChIKey

WTLBLIGPXACYET-UMSOTBISSA-N

Compound name

3-[2-[2-((18F)fluoranylmethyl)-1,3-thiazol-4-yl]ethynyl]-5-fluorobenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 259.0245 Da
Monoisotopic Mass: 3.0
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]+	260.03178	164.1
[M+Na]+	282.01372	176.5
[M-H]-	258.01722	166.3
[M+NH4]+	277.05832	176.0
[M+K]+	297.98766	170.2
[M+H-H2O]+	242.02176	147.3
[M+HCOO]-	304.02270	170.8
[M+CH3COO]-	318.03835	171.1
[M+Na-2H]-	279.99917	162.0
[M]+	259.02395	156.0
[M]-	259.02505	156.0

Literature stripe

literature stripe

Patent stripe

patents stripe