CID 9571146

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

Structural Information

Molecular Formula
C9H11N5S
SMILES
C=CCS/C(=N\N=C\C1=CN=NC=C1)/N
InChI
InChI=1S/C9H11N5S/c1-2-5-15-9(10)14-13-7-8-3-4-11-12-6-8/h2-4,6-7H,1,5H2,(H2,10,14)/b13-7+
InChIKey
CBMHKHLQSFMJHQ-NTUHNPAUSA-N
Compound name
prop-2-enyl N'-[(E)-pyridazin-4-ylmethylideneamino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

221.07352 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.08080 147.4
[M+Na]+ 244.06274 154.3
[M-H]- 220.06624 150.4
[M+NH4]+ 239.10734 163.7
[M+K]+ 260.03668 150.6
[M+H-H2O]+ 204.07078 138.4
[M+HCOO]- 266.07172 168.9
[M+CH3COO]- 280.08737 195.9
[M+Na-2H]- 242.04819 152.5
[M]+ 221.07297 147.8
[M]- 221.07407 147.8
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.