CID 135468292

209853-24-7

Structural Information

Molecular Formula

C₁₂H₈N₂OS

SMILES

C1=CC=C(C=C1)C2=CC3=C(S2)C(=O)NC=N3

InChI

InChI=1S/C12H8N2OS/c15-12-11-9(13-7-14-12)6-10(16-11)8-4-2-1-3-5-8/h1-7H,(H,13,14,15)

InChIKey

XSAILWORLBSSMS-UHFFFAOYSA-N

Compound name

6-phenyl-3H-thieno[3,2-d]pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 17
Patents: 228.03574 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]+	229.04302	145.8
[M+Na]+	251.02496	161.9
[M+NH4]+	246.06956	155.3
[M+K]+	266.99890	153.6
[M-H]-	227.02846	149.8
[M+Na-2H]-	249.01041	155.1
[M]+	228.03519	149.8
[M]-	228.03629	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe