CID 3001435

2-pyridinecarbothioamide, 4-(octylthio)-

Structural Information

Molecular Formula
C14H22N2S2
SMILES
CCCCCCCCSC1=CC(=NC=C1)C(=S)N
InChI
InChI=1S/C14H22N2S2/c1-2-3-4-5-6-7-10-18-12-8-9-16-13(11-12)14(15)17/h8-9,11H,2-7,10H2,1H3,(H2,15,17)
InChIKey
BYMIWXXXXWXPKK-UHFFFAOYSA-N
Compound name
4-octylsulfanylpyridine-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

282.12244 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.12972 162.3
[M+Na]+ 305.11166 167.9
[M-H]- 281.11516 162.9
[M+NH4]+ 300.15626 177.2
[M+K]+ 321.08560 161.2
[M+H-H2O]+ 265.11970 154.7
[M+HCOO]- 327.12064 172.3
[M+CH3COO]- 341.13629 202.5
[M+Na-2H]- 303.09711 160.4
[M]+ 282.12189 164.5
[M]- 282.12299 164.5
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.