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

8
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 124.3
[M+Na]+ 162.00964 133.1
[M-H]- 138.01314 125.2
[M+NH4]+ 157.05424 143.2
[M+K]+ 177.98358 130.1
[M+H-H2O]+ 122.01768 117.5
[M+HCOO]- 184.01862 141.8
[M+CH3COO]- 198.03427 172.5
[M+Na-2H]- 159.99509 129.4
[M]+ 139.01987 122.8
[M]- 139.02097 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