CID 101099

6-methylthiomethyluracil

Structural Information

Molecular Formula

C₆H₈N₂O₂S

SMILES

CSCC1=CC(=O)NC(=O)N1

InChI

InChI=1S/C6H8N2O2S/c1-11-3-4-2-5(9)8-6(10)7-4/h2H,3H2,1H3,(H2,7,8,9,10)

InChIKey

UFFDUWYBBNRDNJ-UHFFFAOYSA-N

Compound name

6-(methylsulfanylmethyl)-1H-pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 39
Patents: 172.03065 Da
Monoisotopic Mass: -0.7
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]+	173.037926	131.5
[M+Na]+	195.019868	141.9
[M-H]-	171.023374	130.6
[M+NH4]+	190.064473	148.8
[M+K]+	210.993808	137.2
[M+H-H2O]+	155.027910	125.6
[M+HCOO]-	217.028851	147.0
[M+CH3COO]-	231.044501	171.1
[M+Na-2H]-	193.005316	135.4
[M]+	172.03010142	131.9
[M]-	172.03119858	131.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe