CID 23273397

Pyrimidine-2-carbothioamide

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

139.02042 Da
Monoisotopic Mass

-0.3
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

literature stripe

Patent stripe

patents stripe