CID 9579552

Chembl109325

Structural Information

Molecular Formula
C12H17N5S
SMILES
CC/C(=N\NC(=S)N1CCCC1)/C2=NN=CC=C2
InChI
InChI=1S/C12H17N5S/c1-2-10(11-6-5-7-13-14-11)15-16-12(18)17-8-3-4-9-17/h5-7H,2-4,8-9H2,1H3,(H,16,18)/b15-10+
InChIKey
TYXAXVVRHFQXPY-XNTDXEJSSA-N
Compound name
N-[(E)-1-pyridazin-3-ylpropylideneamino]pyrrolidine-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

263.12045 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.12773 160.4
[M+Na]+ 286.10967 165.4
[M-H]- 262.11317 164.0
[M+NH4]+ 281.15427 175.1
[M+K]+ 302.08361 162.0
[M+H-H2O]+ 246.11771 150.8
[M+HCOO]- 308.11865 176.4
[M+CH3COO]- 322.13430 198.8
[M+Na-2H]- 284.09512 161.3
[M]+ 263.11990 158.3
[M]- 263.12100 158.3
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.