CID 57358978

Pyrimidine-4-carbothioamide

Structural Information

Molecular Formula
C5H5N3S
SMILES
C1=CN=CN=C1C(=S)N
InChI
InChI=1S/C5H5N3S/c6-5(9)4-1-2-7-3-8-4/h1-3H,(H2,6,9)
InChIKey
DNNQBKNGMFMEIX-UHFFFAOYSA-N
Compound name
pyrimidine-4-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

139.02042 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.027696 124.3
[M+Na]+ 162.009638 133.1
[M-H]- 138.013144 125.2
[M+NH4]+ 157.054243 143.2
[M+K]+ 177.983578 130.1
[M+H-H2O]+ 122.017680 117.5
[M+HCOO]- 184.018621 141.8
[M+CH3COO]- 198.034271 172.5
[M+Na-2H]- 159.995086 129.4
[M]+ 139.01987142 122.8
[M]- 139.02096858 122.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe