CID 6411910

Chembl308445

Structural Information

Molecular Formula
C16H23N5S
SMILES
CC1=NN=C(C=C1)/C(=N/NC(=S)N2CC3CCC(C2)CC3)/C
InChI
InChI=1S/C16H23N5S/c1-11-3-8-15(19-17-11)12(2)18-20-16(22)21-9-13-4-5-14(10-21)7-6-13/h3,8,13-14H,4-7,9-10H2,1-2H3,(H,20,22)/b18-12+
InChIKey
UFRZOMUPAHWHMY-LDADJPATSA-N
Compound name
N-[(E)-1-(6-methylpyridazin-3-yl)ethylideneamino]-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 180.9
[M+Na]+ 340.15664 187.1
[M-H]- 316.16014 181.8
[M+NH4]+ 335.20124 195.3
[M+K]+ 356.13058 185.3
[M+H-H2O]+ 300.16468 176.2
[M+HCOO]- 362.16562 186.6
[M+CH3COO]- 376.18127 187.5
[M+Na-2H]- 338.14209 187.2
[M]+ 317.16687 179.9
[M]- 317.16797 179.9
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.