CID 3002828

Chembl62865

Structural Information

Molecular Formula
C13H20N2S2
SMILES
CCCCCCCNC(=S)C1=CC=CNC1=S
InChI
InChI=1S/C13H20N2S2/c1-2-3-4-5-6-9-14-12(16)11-8-7-10-15-13(11)17/h7-8,10H,2-6,9H2,1H3,(H,14,16)(H,15,17)
InChIKey
XBGLFDQEPUMIDA-UHFFFAOYSA-N
Compound name
N-heptyl-2-sulfanylidene-1H-pyridine-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

268.10678 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.11406 157.9
[M+Na]+ 291.09600 163.8
[M-H]- 267.09950 157.8
[M+NH4]+ 286.14060 172.9
[M+K]+ 307.06994 156.2
[M+H-H2O]+ 251.10404 150.8
[M+HCOO]- 313.10498 167.5
[M+CH3COO]- 327.12063 196.3
[M+Na-2H]- 289.08145 157.0
[M]+ 268.10623 158.1
[M]- 268.10733 158.1
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.