CID 135408535

56035-29-1

Structural Information

Molecular Formula

C₁₁H₁₀N₂OS

SMILES

CSC1=NC(=CC(=O)N1)C2=CC=CC=C2

InChI

InChI=1S/C11H10N2OS/c1-15-11-12-9(7-10(14)13-11)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13,14)

InChIKey

JSYZOQNANLSNMY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 218.05139 Da
Monoisotopic Mass: 1.9
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]+	219.05867	144.3
[M+Na]+	241.04061	154.5
[M-H]-	217.04411	147.8
[M+NH4]+	236.08521	160.3
[M+K]+	257.01455	148.8
[M+H-H2O]+	201.04865	136.8
[M+HCOO]-	263.04959	161.0
[M+CH3COO]-	277.06524	156.9
[M+Na-2H]-	239.02606	149.0
[M]+	218.05084	145.2
[M]-	218.05194	145.2

Literature stripe

literature stripe

Patent stripe

patents stripe