CID 481405

2-hexylisothiazolo[5,4-b]pyridine-3-thione

Structural Information

Molecular Formula
C12H16N2S2
SMILES
CCCCCCN1C(=S)C2=C(S1)N=CC=C2
InChI
InChI=1S/C12H16N2S2/c1-2-3-4-5-9-14-12(15)10-7-6-8-13-11(10)16-14/h6-8H,2-5,9H2,1H3
InChIKey
XAUILYVZTBXYRE-UHFFFAOYSA-N
Compound name
2-hexyl-[1,2]thiazolo[5,4-b]pyridine-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

252.07549 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.08277 151.6
[M+Na]+ 275.06471 163.6
[M-H]- 251.06821 154.2
[M+NH4]+ 270.10931 170.9
[M+K]+ 291.03865 157.4
[M+H-H2O]+ 235.07275 145.6
[M+HCOO]- 297.07369 164.5
[M+CH3COO]- 311.08934 164.3
[M+Na-2H]- 273.05016 152.8
[M]+ 252.07494 158.1
[M]- 252.07604 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.