CID 463825

2-[2-hydroxy-3-(1-piperidyl)propyl]-4,6-dimethyl-isothiazolo[5,4-b]pyridin-3-one

Structural Information

Molecular Formula
C16H23N3O2S
SMILES
CC1=CC(=NC2=C1C(=O)N(S2)CC(CN3CCCCC3)O)C
InChI
InChI=1S/C16H23N3O2S/c1-11-8-12(2)17-15-14(11)16(21)19(22-15)10-13(20)9-18-6-4-3-5-7-18/h8,13,20H,3-7,9-10H2,1-2H3
InChIKey
BQIIBDFTDACTFP-UHFFFAOYSA-N
Compound name
2-(2-hydroxy-3-piperidin-1-ylpropyl)-4,6-dimethyl-[1,2]thiazolo[5,4-b]pyridin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.1511 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.15838 174.8
[M+Na]+ 344.14032 183.3
[M-H]- 320.14382 177.3
[M+NH4]+ 339.18492 188.2
[M+K]+ 360.11426 177.8
[M+H-H2O]+ 304.14836 166.8
[M+HCOO]- 366.14930 185.4
[M+CH3COO]- 380.16495 184.5
[M+Na-2H]- 342.12577 173.0
[M]+ 321.15055 176.7
[M]- 321.15165 176.7
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.