CID 9579507

Chembl113024

Structural Information

Molecular Formula
C7H9N5S
SMILES
CNC(=S)N/N=C/C1=NN=CC=C1
InChI
InChI=1S/C7H9N5S/c1-8-7(13)12-10-5-6-3-2-4-9-11-6/h2-5H,1H3,(H2,8,12,13)/b10-5+
InChIKey
LYJXKNMSXSAIPB-BJMVGYQFSA-N
Compound name
1-methyl-3-[(E)-pyridazin-3-ylmethylideneamino]thiourea
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 139.4
[M+Na]+ 218.04708 146.5
[M-H]- 194.05058 141.9
[M+NH4]+ 213.09168 156.4
[M+K]+ 234.02102 143.4
[M+H-H2O]+ 178.05512 131.1
[M+HCOO]- 240.05606 160.6
[M+CH3COO]- 254.07171 188.8
[M+Na-2H]- 216.03253 146.1
[M]+ 195.05731 139.0
[M]- 195.05841 139.0
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

No patent data available for this compound.