CID 711098

132605-28-8

Structural Information

Molecular Formula

C₁₄H₁₂N₂OS₂

SMILES

CCN1C(=O)C2=C(NC1=S)SC=C2C3=CC=CC=C3

InChI

InChI=1S/C14H12N2OS2/c1-2-16-13(17)11-10(9-6-4-3-5-7-9)8-19-12(11)15-14(16)18/h3-8H,2H2,1H3,(H,15,18)

InChIKey

KJXBXAGTUNSNBE-UHFFFAOYSA-N

Compound name

3-ethyl-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 288.0391 Da
Monoisotopic Mass: 3.2
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]+	289.046376	160.1
[M+Na]+	311.028318	174.0
[M-H]-	287.031824	165.4
[M+NH4]+	306.072923	177.2
[M+K]+	327.002258	165.6
[M+H-H2O]+	271.036360	154.3
[M+HCOO]-	333.037301	172.8
[M+CH3COO]-	347.052951	172.7
[M+Na-2H]-	309.013766	161.4
[M]+	288.03855142	164.7
[M]-	288.03964858	164.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.