CID 9579554

Chembl109309

Structural Information

Molecular Formula
C14H21N5S
SMILES
CC/C(=N\NC(=S)N1CCCCCC1)/C2=NN=CC=C2
InChI
InChI=1S/C14H21N5S/c1-2-12(13-8-7-9-15-16-13)17-18-14(20)19-10-5-3-4-6-11-19/h7-9H,2-6,10-11H2,1H3,(H,18,20)/b17-12+
InChIKey
MHKKNMHFHPKTPS-SFQUDFHCSA-N
Compound name
N-[(E)-1-pyridazin-3-ylpropylideneamino]azepane-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

291.15176 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.15904 168.1
[M+Na]+ 314.14098 169.6
[M-H]- 290.14448 171.7
[M+NH4]+ 309.18558 178.5
[M+K]+ 330.11492 170.6
[M+H-H2O]+ 274.14902 156.7
[M+HCOO]- 336.14996 180.6
[M+CH3COO]- 350.16561 205.6
[M+Na-2H]- 312.12643 169.2
[M]+ 291.15121 161.2
[M]- 291.15231 161.2
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.