CID 55288514

5-chloro-3,4-dihydropyrimidine-4-thione

Structural Information

Molecular Formula

C₄H₃ClN₂S

SMILES

C1=C(C(=S)NC=N1)Cl

InChI

InChI=1S/C4H3ClN2S/c5-3-1-6-2-7-4(3)8/h1-2H,(H,6,7,8)

InChIKey

QXKSCMNLROLRBM-UHFFFAOYSA-N

Compound name

5-chloro-1H-pyrimidine-6-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 145.97055 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]+	146.97783	120.6
[M+Na]+	168.95977	132.0
[M-H]-	144.96327	121.0
[M+NH4]+	164.00437	140.4
[M+K]+	184.93371	126.9
[M+H-H2O]+	128.96781	115.6
[M+HCOO]-	190.96875	133.0
[M+CH3COO]-	204.98440	134.5
[M+Na-2H]-	166.94522	126.2
[M]+	145.97000	121.3
[M]-	145.97110	121.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.