CID 9571152

2-benzyl-3-[(e)-pyridazin-4-ylmethyleneamino]isothiourea

Structural Information

Molecular Formula
C13H13N5S
SMILES
C1=CC=C(C=C1)CS/C(=N\N=C\C2=CN=NC=C2)/N
InChI
InChI=1S/C13H13N5S/c14-13(19-10-11-4-2-1-3-5-11)18-17-9-12-6-7-15-16-8-12/h1-9H,10H2,(H2,14,18)/b17-9+
InChIKey
PDUNLKHGACBPSG-RQZCQDPDSA-N
Compound name
benzyl N'-[(E)-pyridazin-4-ylmethylideneamino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

271.08917 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.09645 159.1
[M+Na]+ 294.07839 165.5
[M-H]- 270.08189 164.9
[M+NH4]+ 289.12299 173.0
[M+K]+ 310.05233 160.6
[M+H-H2O]+ 254.08643 149.0
[M+HCOO]- 316.08737 180.8
[M+CH3COO]- 330.10302 204.5
[M+Na-2H]- 292.06384 165.4
[M]+ 271.08862 159.2
[M]- 271.08972 159.2
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.