CID 9579558

Chembl418828

Structural Information

Molecular Formula
C15H23N5S
SMILES
CCC/C(=N\NC(=S)N1CCCCCC1)/C2=NN=CC=C2
InChI
InChI=1S/C15H23N5S/c1-2-8-13(14-9-7-10-16-17-14)18-19-15(21)20-11-5-3-4-6-12-20/h7,9-10H,2-6,8,11-12H2,1H3,(H,19,21)/b18-13+
InChIKey
UZJFTPPGTCOHHN-QGOAFFKASA-N
Compound name
N-[(E)-1-pyridazin-3-ylbutylideneamino]azepane-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

305.16742 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.17470 172.1
[M+Na]+ 328.15664 173.1
[M-H]- 304.16014 175.4
[M+NH4]+ 323.20124 182.0
[M+K]+ 344.13058 173.9
[M+H-H2O]+ 288.16468 160.4
[M+HCOO]- 350.16562 184.2
[M+CH3COO]- 364.18127 208.4
[M+Na-2H]- 326.14209 172.7
[M]+ 305.16687 165.5
[M]- 305.16797 165.5
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.