CID 9579555

Chembl68993

Structural Information

Molecular Formula
C16H23N5S
SMILES
CC/C(=N\NC(=S)N1CC2CCC(C1)CC2)/C3=NN=CC=C3
InChI
InChI=1S/C16H23N5S/c1-2-14(15-4-3-9-17-18-15)19-20-16(22)21-10-12-5-6-13(11-21)8-7-12/h3-4,9,12-13H,2,5-8,10-11H2,1H3,(H,20,22)/b19-14+
InChIKey
WXQHTHDLZYOVAA-XMHGGMMESA-N
Compound name
N-[(E)-1-pyridazin-3-ylpropylideneamino]-3-azabicyclo[3.2.2]nonane-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

317.16742 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.17470 179.4
[M+Na]+ 340.15664 185.0
[M-H]- 316.16014 180.1
[M+NH4]+ 335.20124 193.6
[M+K]+ 356.13058 183.1
[M+H-H2O]+ 300.16468 174.6
[M+HCOO]- 362.16562 185.3
[M+CH3COO]- 376.18127 185.9
[M+Na-2H]- 338.14209 186.4
[M]+ 317.16687 178.2
[M]- 317.16797 178.2
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.