CID 3001182

3-anilino-5-carbamothioyl-pyrazine-2-carboxamide

Structural Information

Molecular Formula
C12H11N5OS
SMILES
C1=CC=C(C=C1)NC2=NC(=CN=C2C(=O)N)C(=S)N
InChI
InChI=1S/C12H11N5OS/c13-10(18)9-12(16-7-4-2-1-3-5-7)17-8(6-15-9)11(14)19/h1-6H,(H2,13,18)(H2,14,19)(H,16,17)
InChIKey
JNJIDFOBZXYUFH-UHFFFAOYSA-N
Compound name
3-anilino-5-carbamothioylpyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.06842 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.07570 159.1
[M+Na]+ 296.05764 166.1
[M-H]- 272.06114 162.6
[M+NH4]+ 291.10224 171.4
[M+K]+ 312.03158 160.5
[M+H-H2O]+ 256.06568 150.2
[M+HCOO]- 318.06662 176.6
[M+CH3COO]- 332.08227 203.6
[M+Na-2H]- 294.04309 161.7
[M]+ 273.06787 156.2
[M]- 273.06897 156.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.