CID 3978733

1,4-dihydropyrimidine-4-thione

Structural Information

Molecular Formula
C4H4N2S
SMILES
C1=CN=CNC1=S
InChI
InChI=1S/C4H4N2S/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)
InChIKey
MGAXHFMCFLLMNG-UHFFFAOYSA-N
Compound name
1H-pyrimidine-6-thione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

2622
Patents

112.00952 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.016796 115.9
[M+Na]+ 134.998738 125.9
[M-H]- 111.002244 116.2
[M+NH4]+ 130.043343 136.0
[M+K]+ 150.972678 122.5
[M+H-H2O]+ 95.006780 110.1
[M+HCOO]- 157.007721 133.0
[M+CH3COO]- 171.023371 129.9
[M+Na-2H]- 132.984186 122.7
[M]+ 112.00897142 114.6
[M]- 112.01006858 114.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe