CID 2305657

60414-59-7

Structural Information

Molecular Formula

C₁₀H₈N₂S

SMILES

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

InChI

InChI=1S/C10H8N2S/c13-10-11-7-6-9(12-10)8-4-2-1-3-5-8/h1-7H,(H,11,12,13)

InChIKey

SXIMWFPBGWZKAV-UHFFFAOYSA-N

Compound name

6-phenyl-1H-pyrimidine-2-thione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 34
Patents: 188.04082 Da
Monoisotopic Mass: 1.5
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]+	189.04810	136.1
[M+Na]+	211.03004	146.1
[M-H]-	187.03354	139.5
[M+NH4]+	206.07464	153.1
[M+K]+	227.00398	140.2
[M+H-H2O]+	171.03808	128.9
[M+HCOO]-	233.03902	153.0
[M+CH3COO]-	247.05467	149.0
[M+Na-2H]-	209.01549	142.0
[M]+	188.04027	134.9
[M]-	188.04137	134.9

Literature stripe

literature stripe

Patent stripe

patents stripe