CID 5746226

Niosh/tl0709900

Structural Information

Molecular Formula
C17H20N6S
SMILES
C/C(=N\NC(=S)N1CCN(CC1)C2=CC=CC=N2)/C3=CC=CC=N3
InChI
InChI=1S/C17H20N6S/c1-14(15-6-2-4-8-18-15)20-21-17(24)23-12-10-22(11-13-23)16-7-3-5-9-19-16/h2-9H,10-13H2,1H3,(H,21,24)/b20-14+
InChIKey
DMHZABFBJXEDGZ-XSFVSMFZSA-N
Compound name
4-pyridin-2-yl-N-[(E)-1-pyridin-2-ylethylideneamino]piperazine-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

340.147 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.15428 178.6
[M+Na]+ 363.13622 182.8
[M-H]- 339.13972 183.0
[M+NH4]+ 358.18082 186.3
[M+K]+ 379.11016 176.5
[M+H-H2O]+ 323.14426 166.9
[M+HCOO]- 385.14520 190.7
[M+CH3COO]- 399.16085 186.2
[M+Na-2H]- 361.12167 181.4
[M]+ 340.14645 174.2
[M]- 340.14755 174.2
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.