CID 2754845

Akos004909467

Structural Information

Molecular Formula
C17H28N2S3
SMILES
CCCCCCSC1=CC(=CC(=N1)SCCCCC)C(=S)N
InChI
InChI=1S/C17H28N2S3/c1-3-5-7-9-11-22-16-13-14(17(18)20)12-15(19-16)21-10-8-6-4-2/h12-13H,3-11H2,1-2H3,(H2,18,20)
InChIKey
ZRAAWPHGGSBLJF-UHFFFAOYSA-N
Compound name
2-hexylsulfanyl-6-pentylsulfanylpyridine-4-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.14145 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.14873 176.3
[M+Na]+ 379.13067 181.0
[M-H]- 355.13417 175.5
[M+NH4]+ 374.17527 188.1
[M+K]+ 395.10461 171.5
[M+H-H2O]+ 339.13871 168.3
[M+HCOO]- 401.13965 179.1
[M+CH3COO]- 415.15530 217.0
[M+Na-2H]- 377.11612 172.0
[M]+ 356.14090 178.9
[M]- 356.14200 178.9
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.