CID 706022

35978-38-2

Structural Information

Molecular Formula

C₁₃H₁₀N₂OS

SMILES

CC1=C(C2=C(S1)N=CNC2=O)C3=CC=CC=C3

InChI

InChI=1S/C13H10N2OS/c1-8-10(9-5-3-2-4-6-9)11-12(16)14-7-15-13(11)17-8/h2-7H,1H3,(H,14,15,16)

InChIKey

RKCANXOFEMKLEZ-UHFFFAOYSA-N

Compound name

6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 242.05139 Da
Monoisotopic Mass: 2.7
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]+	243.05867	150.7
[M+Na]+	265.04061	167.0
[M+NH4]+	260.08521	160.1
[M+K]+	281.01455	158.7
[M-H]-	241.04411	154.8
[M+Na-2H]-	263.02606	159.5
[M]+	242.05084	154.8
[M]-	242.05194	154.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe