CID 819918

23945-49-5

Structural Information

Molecular Formula
C5H3N3OS
SMILES
C1=C(C(=O)NC(=S)N1)C#N
InChI
InChI=1S/C5H3N3OS/c6-1-3-2-7-5(10)8-4(3)9/h2H,(H2,7,8,9,10)
InChIKey
XIRKMYIHJOEYDQ-UHFFFAOYSA-N
Compound name
4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

104
Patents

152.99968 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.00696 126.6
[M+Na]+ 175.98890 138.5
[M+NH4]+ 171.03350 130.4
[M+K]+ 191.96284 128.8
[M-H]- 151.99240 119.3
[M+Na-2H]- 173.97435 129.5
[M]+ 152.99913 125.6
[M]- 153.00023 125.6
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