CID 135463111

215928-68-0

Structural Information

Molecular Formula

C₁₂H₇FN₂OS

SMILES

C1=CC(=CC=C1C2=CC3=C(S2)C(=O)NC=N3)F

InChI

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

InChIKey

AUDPELUZZOKGLM-UHFFFAOYSA-N

Compound name

6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 246.0263 Da
Monoisotopic Mass: 2.5
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	147.9
[M+Na]+	269.01552	161.4
[M-H]-	245.01902	152.1
[M+NH4]+	264.06012	166.1
[M+K]+	284.98946	154.7
[M+H-H2O]+	229.02356	140.4
[M+HCOO]-	291.02450	165.5
[M+CH3COO]-	305.04015	161.4
[M+Na-2H]-	267.00097	152.2
[M]+	246.02575	150.1
[M]-	246.02685	150.1

Literature stripe

literature stripe

Patent stripe

patents stripe