CID 819918

4-hydroxy-2-sulfanylpyrimidine-5-carbonitrile

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

138
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 131.5
[M+Na]+ 175.98890 143.6
[M-H]- 151.99240 130.9
[M+NH4]+ 171.03350 147.6
[M+K]+ 191.96284 139.4
[M+H-H2O]+ 135.99694 119.1
[M+HCOO]- 197.99788 143.8
[M+CH3COO]- 212.01353 180.9
[M+Na-2H]- 173.97435 135.2
[M]+ 152.99913 125.0
[M]- 153.00023 125.0
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