CID 49768274

155854-42-5

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₂S

SMILES

CC1=CC(=CC(=C1)SC2=CC(=O)NC(=O)N2)C

InChI

InChI=1S/C12H12N2O2S/c1-7-3-8(2)5-9(4-7)17-11-6-10(15)13-12(16)14-11/h3-6H,1-2H3,(H2,13,14,15,16)

InChIKey

XKXJHDQZNORIEY-UHFFFAOYSA-N

Compound name

6-(3,5-dimethylphenyl)sulfanyl-1H-pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 248.06195 Da
Monoisotopic Mass: 2.0
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]+	249.069226	152.3
[M+Na]+	271.051168	163.4
[M-H]-	247.054674	155.0
[M+NH4]+	266.095773	166.8
[M+K]+	287.025108	156.5
[M+H-H2O]+	231.059210	145.1
[M+HCOO]-	293.060151	167.4
[M+CH3COO]-	307.075801	187.4
[M+Na-2H]-	269.036616	154.6
[M]+	248.06140142	153.2
[M]-	248.06249858	153.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe