CID 9579508

Chembl113281

Structural Information

Molecular Formula
C9H11N5S
SMILES
C=CCNC(=S)N/N=C/C1=NN=CC=C1
InChI
InChI=1S/C9H11N5S/c1-2-5-10-9(15)14-12-7-8-4-3-6-11-13-8/h2-4,6-7H,1,5H2,(H2,10,14,15)/b12-7+
InChIKey
JGQOMKFNIHTRJF-KPKJPENVSA-N
Compound name
1-prop-2-enyl-3-[(E)-pyridazin-3-ylmethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

221.07352 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.08080 147.3
[M+Na]+ 244.06274 153.7
[M-H]- 220.06624 149.4
[M+NH4]+ 239.10734 163.1
[M+K]+ 260.03668 149.5
[M+H-H2O]+ 204.07078 138.6
[M+HCOO]- 266.07172 168.0
[M+CH3COO]- 280.08737 194.0
[M+Na-2H]- 242.04819 153.0
[M]+ 221.07297 146.9
[M]- 221.07407 146.9
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.