CID 3002827

Chembl64450

Structural Information

Molecular Formula
C12H16N2S2
SMILES
C1CCC(CC1)NC(=S)C2=CC=CNC2=S
InChI
InChI=1S/C12H16N2S2/c15-11-10(7-4-8-13-11)12(16)14-9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2,(H,13,15)(H,14,16)
InChIKey
OFSYJBFOAZFPGF-UHFFFAOYSA-N
Compound name
N-cyclohexyl-2-sulfanylidene-1H-pyridine-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

252.07549 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.08277 152.0
[M+Na]+ 275.06471 157.0
[M-H]- 251.06821 154.5
[M+NH4]+ 270.10931 167.1
[M+K]+ 291.03865 149.8
[M+H-H2O]+ 235.07275 145.1
[M+HCOO]- 297.07369 159.6
[M+CH3COO]- 311.08934 161.4
[M+Na-2H]- 273.05016 151.8
[M]+ 252.07494 145.7
[M]- 252.07604 145.7
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.