CID 463842

Chembl2419968

Structural Information

Molecular Formula

C₉H₁₀N₂O₂S

SMILES

CC1=CC(=NC2=C1C(=O)N(S2)CO)C

InChI

InChI=1S/C9H10N2O2S/c1-5-3-6(2)10-8-7(5)9(13)11(4-12)14-8/h3,12H,4H2,1-2H3

InChIKey

DZZPVUVTGSGLPL-UHFFFAOYSA-N

Compound name

2-(hydroxymethyl)-4,6-dimethyl-[1,2]thiazolo[5,4-b]pyridin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 210.0463 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	211.05358	140.8
[M+Na]+	233.03552	154.6
[M-H]-	209.03902	143.5
[M+NH4]+	228.08012	161.1
[M+K]+	249.00946	150.3
[M+H-H2O]+	193.04356	135.5
[M+HCOO]-	255.04450	158.9
[M+CH3COO]-	269.06015	183.0
[M+Na-2H]-	231.02097	144.1
[M]+	210.04575	147.2
[M]-	210.04685	147.2

Literature stripe

literature stripe

Patent stripe

patents stripe