CID 241186

31167-21-2

Structural Information

Molecular Formula

C₁₁H₁₀N₂OS

SMILES

C1=CC=C(C=C1)CSC2=NC=CC(=O)N2

InChI

InChI=1S/C11H10N2OS/c14-10-6-7-12-11(13-10)15-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13,14)

InChIKey

XLYQVVDCFZRIJB-UHFFFAOYSA-N

Compound name

2-benzylsulfanyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 11
Patents: 218.05139 Da
Monoisotopic Mass: 1.7
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]+	219.05867	144.2
[M+Na]+	241.04061	153.5
[M-H]-	217.04411	147.3
[M+NH4]+	236.08521	159.8
[M+K]+	257.01455	147.8
[M+H-H2O]+	201.04865	136.4
[M+HCOO]-	263.04959	160.9
[M+CH3COO]-	277.06524	156.4
[M+Na-2H]-	239.02606	149.6
[M]+	218.05084	144.7
[M]-	218.05194	144.7

Literature stripe

literature stripe

Patent stripe

patents stripe