CID 21126696

Schembl2714279

Structural Information

Molecular Formula

C₁₁H₁₀N₂O₂S

SMILES

C1=CC=C(C=C1)CSN2C=CC(=O)NC2=O

InChI

InChI=1S/C11H10N2O2S/c14-10-6-7-13(11(15)12-10)16-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,14,15)

InChIKey

HZSRNRSRBNKJRN-UHFFFAOYSA-N

Compound name

1-benzylsulfanylpyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 234.0463 Da
Monoisotopic Mass: 1.1
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]+	235.053576	147.6
[M+Na]+	257.035518	157.8
[M-H]-	233.039024	151.0
[M+NH4]+	252.080123	162.7
[M+K]+	273.009458	152.0
[M+H-H2O]+	217.043560	139.8
[M+HCOO]-	279.044501	164.6
[M+CH3COO]-	293.060151	184.5
[M+Na-2H]-	255.020966	152.2
[M]+	234.04575142	149.1
[M]-	234.04684858	149.1

Literature stripe

literature stripe

Patent stripe

patents stripe