CID 2754844

Akos004909458

Structural Information

Molecular Formula
C16H26N2S3
SMILES
CCCCCCSC1=CC(=CC(=N1)SCCCC)C(=S)N
InChI
InChI=1S/C16H26N2S3/c1-3-5-7-8-10-21-15-12-13(16(17)19)11-14(18-15)20-9-6-4-2/h11-12H,3-10H2,1-2H3,(H2,17,19)
InChIKey
HJIRDIUGXFSDJX-UHFFFAOYSA-N
Compound name
2-butylsulfanyl-6-hexylsulfanylpyridine-4-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.12582 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.13310 172.6
[M+Na]+ 365.11504 177.7
[M-H]- 341.11854 172.0
[M+NH4]+ 360.15964 184.9
[M+K]+ 381.08898 168.4
[M+H-H2O]+ 325.12308 164.7
[M+HCOO]- 387.12402 175.7
[M+CH3COO]- 401.13967 214.2
[M+Na-2H]- 363.10049 168.6
[M]+ 342.12527 174.8
[M]- 342.12637 174.8
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.