CID 2754847

Akos004909477

Structural Information

Molecular Formula
C20H34N2S3
SMILES
CCCCCCCCSC1=CC(=CC(=N1)SCCCCCC)C(=S)N
InChI
InChI=1S/C20H34N2S3/c1-3-5-7-9-10-12-14-25-19-16-17(20(21)23)15-18(22-19)24-13-11-8-6-4-2/h15-16H,3-14H2,1-2H3,(H2,21,23)
InChIKey
MMTIEUSPYQLWRP-UHFFFAOYSA-N
Compound name
2-hexylsulfanyl-6-octylsulfanylpyridine-4-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.18842 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.19570 187.5
[M+Na]+ 421.17764 190.8
[M-H]- 397.18114 186.0
[M+NH4]+ 416.22224 197.6
[M+K]+ 437.15158 180.6
[M+H-H2O]+ 381.18568 178.9
[M+HCOO]- 443.18662 189.4
[M+CH3COO]- 457.20227 225.3
[M+Na-2H]- 419.16309 182.0
[M]+ 398.18787 191.0
[M]- 398.18897 191.0
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.