CID 3002289

5-benzoylpyrazine-2-carbothioamide

Structural Information

Molecular Formula
C12H9N3OS
SMILES
C1=CC=C(C=C1)C(=O)C2=CN=C(C=N2)C(=S)N
InChI
InChI=1S/C12H9N3OS/c13-12(17)10-7-14-9(6-15-10)11(16)8-4-2-1-3-5-8/h1-7H,(H2,13,17)
InChIKey
GBOCRDFWGPWXHN-UHFFFAOYSA-N
Compound name
5-benzoylpyrazine-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

243.04663 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.05391 151.9
[M+Na]+ 266.03585 159.9
[M-H]- 242.03935 155.8
[M+NH4]+ 261.08045 166.3
[M+K]+ 282.00979 154.8
[M+H-H2O]+ 226.04389 143.6
[M+HCOO]- 288.04483 168.2
[M+CH3COO]- 302.06048 192.6
[M+Na-2H]- 264.02130 154.8
[M]+ 243.04608 151.0
[M]- 243.04718 151.0
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

No patent data available for this compound.