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]+ 237.105606 150.8
[M+Na]+ 259.087548 162.2
[M-H]- 235.091054 153.6
[M+NH4]+ 254.132153 170.3
[M+K]+ 275.061488 157.7
[M+H-H2O]+ 219.095590 144.1
[M+HCOO]- 281.096531 169.3
[M+CH3COO]- 295.112181 190.1
[M+Na-2H]- 257.072996 154.2
[M]+ 236.09778142 157.8
[M]- 236.09887858 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

literature stripe

Patent stripe

No patent data available for this compound.