CID 9571141

4-pyridincarboxyaldehyde, s-methylisothiosemicarbazone

Structural Information

Molecular Formula
C7H9N5S
SMILES
CS/C(=N\N=C\C1=CN=NC=C1)/N
InChI
InChI=1S/C7H9N5S/c1-13-7(8)12-11-5-6-2-3-9-10-4-6/h2-5H,1H3,(H2,8,12)/b11-5+
InChIKey
JHHGGLKRRJOHJV-VZUCSPMQSA-N
Compound name
methyl N'-[(E)-pyridazin-4-ylmethylideneamino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

195.05786 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.06514 139.5
[M+Na]+ 218.04708 147.0
[M-H]- 194.05058 142.8
[M+NH4]+ 213.09168 156.9
[M+K]+ 234.02102 144.4
[M+H-H2O]+ 178.05512 130.9
[M+HCOO]- 240.05606 161.5
[M+CH3COO]- 254.07171 190.8
[M+Na-2H]- 216.03253 145.6
[M]+ 195.05731 139.9
[M]- 195.05841 139.9
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.