CID 9574643

2-acetylpyrazine thiosemicarbazone

Structural Information

Molecular Formula
C7H9N5S
SMILES
C/C(=N\NC(=S)N)/C1=NC=CN=C1
InChI
InChI=1S/C7H9N5S/c1-5(11-12-7(8)13)6-4-9-2-3-10-6/h2-4H,1H3,(H3,8,12,13)/b11-5+
InChIKey
LNRWBLGPWCJQEM-VZUCSPMQSA-N
Compound name
[(E)-1-pyrazin-2-ylethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

23
Patents

195.05786 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.06514 140.1
[M+Na]+ 218.04708 146.8
[M-H]- 194.05058 142.1
[M+NH4]+ 213.09168 156.7
[M+K]+ 234.02102 143.8
[M+H-H2O]+ 178.05512 131.9
[M+HCOO]- 240.05606 159.6
[M+CH3COO]- 254.07171 189.8
[M+Na-2H]- 216.03253 144.7
[M]+ 195.05731 138.2
[M]- 195.05841 138.2
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