CID 9579557

Chembl325100

Structural Information

Molecular Formula
C14H21N5S
SMILES
CCC/C(=N\NC(=S)N1CCCCC1)/C2=NN=CC=C2
InChI
InChI=1S/C14H21N5S/c1-2-7-12(13-8-6-9-15-16-13)17-18-14(20)19-10-4-3-5-11-19/h6,8-9H,2-5,7,10-11H2,1H3,(H,18,20)/b17-12+
InChIKey
XHIHAJREUBNNIB-SFQUDFHCSA-N
Compound name
N-[(E)-1-pyridazin-3-ylbutylideneamino]piperidine-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 167.7
[M+Na]+ 314.14098 170.7
[M-H]- 290.14448 170.1
[M+NH4]+ 309.18558 179.1
[M+K]+ 330.11492 166.4
[M+H-H2O]+ 274.14902 157.4
[M+HCOO]- 336.14996 180.7
[M+CH3COO]- 350.16561 205.2
[M+Na-2H]- 312.12643 169.6
[M]+ 291.15121 163.9
[M]- 291.15231 163.9
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.