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

literature stripe

Patent stripe

patents stripe