CID 74795

2-methylthiopyrimidine-4,6-diol

Structural Information

Molecular Formula

C₅H₆N₂O₂S

SMILES

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

InChI

InChI=1S/C5H6N2O2S/c1-10-5-6-3(8)2-4(9)7-5/h2H,1H3,(H2,6,7,8,9)

InChIKey

AEXCUJUYEZIWJV-UHFFFAOYSA-N

Compound name

4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 718
Patents: 158.015 Da
Monoisotopic Mass: 0.1
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]+	159.02228	127.6
[M+Na]+	181.00422	138.2
[M-H]-	157.00772	126.9
[M+NH4]+	176.04882	145.5
[M+K]+	196.97816	134.3
[M+H-H2O]+	141.01226	121.8
[M+HCOO]-	203.01320	143.2
[M+CH3COO]-	217.02885	168.8
[M+Na-2H]-	178.98967	132.0
[M]+	158.01445	128.4
[M]-	158.01555	128.4

Literature stripe

literature stripe

Patent stripe

patents stripe