CID 3002821

Chembl64835

Structural Information

Molecular Formula
C12H18N2S2
SMILES
CCCCCCNC(=S)C1=CC=CNC1=S
InChI
InChI=1S/C12H18N2S2/c1-2-3-4-5-8-13-11(15)10-7-6-9-14-12(10)16/h6-7,9H,2-5,8H2,1H3,(H,13,15)(H,14,16)
InChIKey
HYZGTELOEXCDJP-UHFFFAOYSA-N
Compound name
N-hexyl-2-sulfanylidene-1H-pyridine-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

254.09114 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.09842 153.8
[M+Na]+ 277.08036 160.2
[M-H]- 253.08386 153.9
[M+NH4]+ 272.12496 169.4
[M+K]+ 293.05430 152.8
[M+H-H2O]+ 237.08840 147.0
[M+HCOO]- 299.08934 163.7
[M+CH3COO]- 313.10499 193.3
[M+Na-2H]- 275.06581 153.3
[M]+ 254.09059 153.7
[M]- 254.09169 153.7
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.