CID 3002292

5-(4-chlorobenzoyl)pyrazine-2-carbothioamide

Structural Information

Molecular Formula
C12H8ClN3OS
SMILES
C1=CC(=CC=C1C(=O)C2=CN=C(C=N2)C(=S)N)Cl
InChI
InChI=1S/C12H8ClN3OS/c13-8-3-1-7(2-4-8)11(17)9-5-16-10(6-15-9)12(14)18/h1-6H,(H2,14,18)
InChIKey
LTBULBXTNYJLBA-UHFFFAOYSA-N
Compound name
5-(4-chlorobenzoyl)pyrazine-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

277.00766 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.01494 156.9
[M+Na]+ 299.99688 166.2
[M-H]- 276.00038 161.0
[M+NH4]+ 295.04148 171.0
[M+K]+ 315.97082 159.7
[M+H-H2O]+ 260.00492 149.4
[M+HCOO]- 322.00586 168.5
[M+CH3COO]- 336.02151 197.4
[M+Na-2H]- 297.98233 158.6
[M]+ 277.00711 158.4
[M]- 277.00821 158.4
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

No patent data available for this compound.