CID 3009104

2-hexylsulfanylpyridine-4-carbothioamide

Structural Information

Molecular Formula
C12H18N2S2
SMILES
CCCCCCSC1=NC=CC(=C1)C(=S)N
InChI
InChI=1S/C12H18N2S2/c1-2-3-4-5-8-16-11-9-10(12(13)15)6-7-14-11/h6-7,9H,2-5,8H2,1H3,(H2,13,15)
InChIKey
PWJLCWUJVFGYRP-UHFFFAOYSA-N
Compound name
2-hexylsulfanylpyridine-4-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.09114 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.09842 154.1
[M+Na]+ 277.08036 160.6
[M-H]- 253.08386 155.1
[M+NH4]+ 272.12496 170.1
[M+K]+ 293.05430 154.4
[M+H-H2O]+ 237.08840 146.9
[M+HCOO]- 299.08934 164.7
[M+CH3COO]- 313.10499 196.6
[M+Na-2H]- 275.06581 153.1
[M]+ 254.09059 155.7
[M]- 254.09169 155.7
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.