CID 9579559

Chembl326256

Structural Information

Molecular Formula
C17H25N5S
SMILES
CCC/C(=N\NC(=S)N1CC2CCC(C1)CC2)/C3=NN=CC=C3
InChI
InChI=1S/C17H25N5S/c1-2-4-15(16-5-3-10-18-19-16)20-21-17(23)22-11-13-6-7-14(12-22)9-8-13/h3,5,10,13-14H,2,4,6-9,11-12H2,1H3,(H,21,23)/b20-15+
InChIKey
WPBJPLUSWFNFDL-HMMYKYKNSA-N
Compound name
N-[(E)-1-pyridazin-3-ylbutylideneamino]-3-azabicyclo[3.2.2]nonane-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.18307 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.19035 183.0
[M+Na]+ 354.17229 188.2
[M-H]- 330.17579 183.5
[M+NH4]+ 349.21689 196.7
[M+K]+ 370.14623 186.1
[M+H-H2O]+ 314.18033 178.0
[M+HCOO]- 376.18127 188.5
[M+CH3COO]- 390.19692 189.1
[M+Na-2H]- 352.15774 189.5
[M]+ 331.18252 182.0
[M]- 331.18362 182.0
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.