CID 2763759

5-methoxy-2-thiouracil

Structural Information

Molecular Formula

C₅H₆N₂O₂S

SMILES

COC1=CNC(=S)NC1=O

InChI

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

InChIKey

CDFYFTSELDPCJA-UHFFFAOYSA-N

Compound name

5-methoxy-2-sulfanylidene-1H-pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 556
Patents: 158.015 Da
Monoisotopic Mass: -0.2
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	127.2
[M+Na]+	181.00422	138.0
[M-H]-	157.00772	126.5
[M+NH4]+	176.04882	145.1
[M+K]+	196.97816	133.5
[M+H-H2O]+	141.01226	121.4
[M+HCOO]-	203.01320	142.9
[M+CH3COO]-	217.02885	168.1
[M+Na-2H]-	178.98967	131.5
[M]+	158.01445	127.2
[M]-	158.01555	127.2

Literature stripe

literature stripe

Patent stripe

patents stripe