CID 3002824

Chembl61317

Structural Information

Molecular Formula
C9H12N2S2
SMILES
CCCNC(=S)C1=CC=CNC1=S
InChI
InChI=1S/C9H12N2S2/c1-2-5-10-8(12)7-4-3-6-11-9(7)13/h3-4,6H,2,5H2,1H3,(H,10,12)(H,11,13)
InChIKey
JLJYAYFRIQWYGS-UHFFFAOYSA-N
Compound name
N-propyl-2-sulfanylidene-1H-pyridine-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

212.04419 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.05147 141.5
[M+Na]+ 235.03341 149.2
[M-H]- 211.03691 142.2
[M+NH4]+ 230.07801 158.8
[M+K]+ 251.00735 142.6
[M+H-H2O]+ 195.04145 135.3
[M+HCOO]- 257.04239 152.3
[M+CH3COO]- 271.05804 184.5
[M+Na-2H]- 233.01886 142.3
[M]+ 212.04364 140.4
[M]- 212.04474 140.4
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.