CID 3002829

Chembl63720

Structural Information

Molecular Formula
C14H22N2S2
SMILES
CCCCCCCCNC(=S)C1=CC=CNC1=S
InChI
InChI=1S/C14H22N2S2/c1-2-3-4-5-6-7-10-15-13(17)12-9-8-11-16-14(12)18/h8-9,11H,2-7,10H2,1H3,(H,15,17)(H,16,18)
InChIKey
DGKKCNXEWIIBRH-UHFFFAOYSA-N
Compound name
N-octyl-2-sulfanylidene-1H-pyridine-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

282.12244 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.12972 161.9
[M+Na]+ 305.11166 167.4
[M-H]- 281.11516 161.6
[M+NH4]+ 300.15626 176.4
[M+K]+ 321.08560 159.6
[M+H-H2O]+ 265.11970 154.7
[M+HCOO]- 327.12064 171.2
[M+CH3COO]- 341.13629 199.2
[M+Na-2H]- 303.09711 160.6
[M]+ 282.12189 162.5
[M]- 282.12299 162.5
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.