CID 727600

35978-37-1

Structural Information

Molecular Formula

C₁₂H₇FN₂OS

SMILES

C1=CC(=CC=C1C2=CSC3=C2C(=O)NC=N3)F

InChI

InChI=1S/C12H7FN2OS/c13-8-3-1-7(2-4-8)9-5-17-12-10(9)11(16)14-6-15-12/h1-6H,(H,14,15,16)

InChIKey

DARIIFLATJJEOB-UHFFFAOYSA-N

Compound name

5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 14
Patents: 246.0263 Da
Monoisotopic Mass: 2.4
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]+	247.03358	149.5
[M+Na]+	269.01552	164.8
[M+NH4]+	264.06012	158.1
[M+K]+	284.98946	156.9
[M-H]-	245.01902	151.9
[M+Na-2H]-	267.00097	157.6
[M]+	246.02575	152.9
[M]-	246.02685	152.9

Literature stripe

literature stripe

Patent stripe

patents stripe