CID 3002831

Chembl63719

Structural Information

Molecular Formula
C16H26N2S2
SMILES
CCCCCCCCCCNC(=S)C1=CC=CNC1=S
InChI
InChI=1S/C16H26N2S2/c1-2-3-4-5-6-7-8-9-12-17-15(19)14-11-10-13-18-16(14)20/h10-11,13H,2-9,12H2,1H3,(H,17,19)(H,18,20)
InChIKey
RULSYUDYGNZFOW-UHFFFAOYSA-N
Compound name
N-decyl-2-sulfanylidene-1H-pyridine-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.15375 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.16103 170.0
[M+Na]+ 333.14297 174.5
[M-H]- 309.14647 169.3
[M+NH4]+ 328.18757 183.3
[M+K]+ 349.11691 166.2
[M+H-H2O]+ 293.15101 162.3
[M+HCOO]- 355.15195 178.6
[M+CH3COO]- 369.16760 205.1
[M+Na-2H]- 331.12842 167.8
[M]+ 310.15320 171.3
[M]- 310.15430 171.3
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.