CID 3001437

2-pyridinecarbothioamide, 4-(dodecylthio)-

Structural Information

Molecular Formula
C18H30N2S2
SMILES
CCCCCCCCCCCCSC1=CC(=NC=C1)C(=S)N
InChI
InChI=1S/C18H30N2S2/c1-2-3-4-5-6-7-8-9-10-11-14-22-16-12-13-20-17(15-16)18(19)21/h12-13,15H,2-11,14H2,1H3,(H2,19,21)
InChIKey
CTJLRVKCKMLJAA-UHFFFAOYSA-N
Compound name
4-dodecylsulfanylpyridine-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.18503 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.19231 178.5
[M+Na]+ 361.17425 182.2
[M-H]- 337.17775 178.2
[M+NH4]+ 356.21885 191.1
[M+K]+ 377.14819 174.6
[M+H-H2O]+ 321.18229 170.1
[M+HCOO]- 383.18323 187.2
[M+CH3COO]- 397.19888 214.1
[M+Na-2H]- 359.15970 174.8
[M]+ 338.18448 182.1
[M]- 338.18558 182.1
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.