CID 337503

89466-43-3

Structural Information

Molecular Formula

C₆H₇ClN₂OS

SMILES

CN1C(=O)C=C(N=C1SC)Cl

InChI

InChI=1S/C6H7ClN2OS/c1-9-5(10)3-4(7)8-6(9)11-2/h3H,1-2H3

InChIKey

XRWGAJTXSJEBGR-UHFFFAOYSA-N

Compound name

6-chloro-3-methyl-2-methylsulfanylpyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 189.99677 Da
Monoisotopic Mass: 1.2
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]+	191.00405	131.7
[M+Na]+	212.98599	144.3
[M-H]-	188.98949	134.0
[M+NH4]+	208.03059	151.0
[M+K]+	228.95993	140.1
[M+H-H2O]+	172.99403	126.4
[M+HCOO]-	234.99497	145.1
[M+CH3COO]-	249.01062	180.0
[M+Na-2H]-	210.97144	135.5
[M]+	189.99622	137.2
[M]-	189.99732	137.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe