CID 7140345

34772-97-9

Structural Information

Molecular Formula

C₄H₃ClN₂S

SMILES

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

InChI

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

InChIKey

YQPFSEFXQRQMHG-UHFFFAOYSA-N

Compound name

5-chloro-1H-pyrimidine-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
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]+	146.977826	120.6
[M+Na]+	168.959768	132.0
[M-H]-	144.963274	121.0
[M+NH4]+	164.004373	140.4
[M+K]+	184.933708	126.9
[M+H-H2O]+	128.967810	115.6
[M+HCOO]-	190.968751	133.0
[M+CH3COO]-	204.984401	134.5
[M+Na-2H]-	166.945216	126.2
[M]+	145.97000142	121.3
[M]-	145.97109858	121.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe