CID 474186

2-(methylthio)pyrimidine-4,6(1h,5h)-dione

Structural Information

Molecular Formula

C₅H₆N₂O₂S

SMILES

CSC1=NC(=O)CC(=O)N1

InChI

InChI=1S/C5H6N2O2S/c1-10-5-6-3(8)2-4(9)7-5/h2H2,1H3,(H,6,7,8,9)

InChIKey

RIPUYOLXCQRHOZ-UHFFFAOYSA-N

Compound name

2-methylsulfanyl-1H-pyrimidine-4,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 23
Patents: 158.015 Da
Monoisotopic Mass: 0.0
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]+	159.02228	129.3
[M+Na]+	181.00422	138.6
[M-H]-	157.00772	129.4
[M+NH4]+	176.04882	147.7
[M+K]+	196.97816	135.7
[M+H-H2O]+	141.01226	123.4
[M+HCOO]-	203.01320	143.8
[M+CH3COO]-	217.02885	170.5
[M+Na-2H]-	178.98967	132.3
[M]+	158.01445	128.4
[M]-	158.01555	128.4

Literature stripe

literature stripe

Patent stripe

patents stripe