CID 3001436

2-pyridinecarbothioamide, 4-(decylthio)-

Structural Information

Molecular Formula
C16H26N2S2
SMILES
CCCCCCCCCCSC1=CC(=NC=C1)C(=S)N
InChI
InChI=1S/C16H26N2S2/c1-2-3-4-5-6-7-8-9-12-20-14-10-11-18-15(13-14)16(17)19/h10-11,13H,2-9,12H2,1H3,(H2,17,19)
InChIKey
QJTYIEDRISLMAC-UHFFFAOYSA-N
Compound name
4-decylsulfanylpyridine-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.15375 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.16103 170.4
[M+Na]+ 333.14297 175.1
[M-H]- 309.14647 170.6
[M+NH4]+ 328.18757 184.2
[M+K]+ 349.11691 168.0
[M+H-H2O]+ 293.15101 162.4
[M+HCOO]- 355.15195 179.8
[M+CH3COO]- 369.16760 208.3
[M+Na-2H]- 331.12842 167.6
[M]+ 310.15320 173.3
[M]- 310.15430 173.3
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.