CID 481408

N-hexylisothiazolo[5,4-b]pyridine-3(2h)-one

Structural Information

Molecular Formula
C12H16N2OS
SMILES
CCCCCCN1C(=O)C2=C(S1)N=CC=C2
InChI
InChI=1S/C12H16N2OS/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
KMMATJGETOAJKC-UHFFFAOYSA-N
Compound name
2-hexyl-[1,2]thiazolo[5,4-b]pyridin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

236.09833 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.10561 150.8
[M+Na]+ 259.08755 162.2
[M-H]- 235.09105 153.6
[M+NH4]+ 254.13215 170.3
[M+K]+ 275.06149 157.7
[M+H-H2O]+ 219.09559 144.1
[M+HCOO]- 281.09653 169.3
[M+CH3COO]- 295.11218 190.1
[M+Na-2H]- 257.07300 154.2
[M]+ 236.09778 157.8
[M]- 236.09888 157.8
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.