CID 697057

36822-11-4

Structural Information

Molecular Formula

C₁₀H₈N₂OS

SMILES

C1=CC=C(C=C1)C2=CC(=O)NC(=S)N2

InChI

InChI=1S/C10H8N2OS/c13-9-6-8(11-10(14)12-9)7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,14)

InChIKey

XEKNACRTWJHOCE-UHFFFAOYSA-N

Compound name

6-phenyl-2-sulfanylidene-1H-pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 13
References: 228
Patents: 204.03574 Da
Monoisotopic Mass: 1.3
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]+	205.04302	141.0
[M+Na]+	227.02496	156.1
[M+NH4]+	222.06956	149.2
[M+K]+	242.99890	147.0
[M-H]-	203.02846	143.9
[M+Na-2H]-	225.01041	149.6
[M]+	204.03519	144.4
[M]-	204.03629	144.4

Literature stripe

literature stripe

Patent stripe

patents stripe