CID 9579556

Chembl324460

Structural Information

Molecular Formula
C13H19N5S
SMILES
CCC/C(=N\NC(=S)N1CCCC1)/C2=NN=CC=C2
InChI
InChI=1S/C13H19N5S/c1-2-6-11(12-7-5-8-14-15-12)16-17-13(19)18-9-3-4-10-18/h5,7-8H,2-4,6,9-10H2,1H3,(H,17,19)/b16-11+
InChIKey
MTAFPFBOPKRECD-LFIBNONCSA-N
Compound name
N-[(E)-1-pyridazin-3-ylbutylideneamino]pyrrolidine-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

277.1361 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.14338 164.6
[M+Na]+ 300.12532 169.2
[M-H]- 276.12882 168.0
[M+NH4]+ 295.16992 178.7
[M+K]+ 316.09926 165.5
[M+H-H2O]+ 260.13336 154.8
[M+HCOO]- 322.13430 180.2
[M+CH3COO]- 336.14995 201.8
[M+Na-2H]- 298.11077 165.0
[M]+ 277.13555 162.8
[M]- 277.13665 162.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.