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

7
Patents

139.02042 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.02770 124.8
[M+Na]+ 162.00964 136.7
[M+NH4]+ 157.05424 133.3
[M+K]+ 177.98358 129.4
[M-H]- 138.01314 126.5
[M+Na-2H]- 159.99509 131.5
[M]+ 139.01987 127.3
[M]- 139.02097 127.3
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