CID 454564

6-(phenylthio)thymine

Structural Information

Molecular Formula

C₁₁H₁₀N₂O₂S

SMILES

CC1=C(NC(=O)NC1=O)SC2=CC=CC=C2

InChI

InChI=1S/C11H10N2O2S/c1-7-9(14)12-11(15)13-10(7)16-8-5-3-2-4-6-8/h2-6H,1H3,(H2,12,13,14,15)

InChIKey

CTOOWBUBIRWOGC-UHFFFAOYSA-N

Compound name

5-methyl-6-phenylsulfanyl-1H-pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 48
Patents: 234.0463 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]+	235.05358	148.0
[M+Na]+	257.03552	158.6
[M-H]-	233.03902	150.4
[M+NH4]+	252.08012	162.7
[M+K]+	273.00946	151.9
[M+H-H2O]+	217.04356	140.8
[M+HCOO]-	279.04450	163.4
[M+CH3COO]-	293.06015	160.0
[M+Na-2H]-	255.02097	151.5
[M]+	234.04575	148.1
[M]-	234.04685	148.1

Literature stripe

literature stripe

Patent stripe

patents stripe