CID 6918179

Me-3407

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₃S₂

SMILES

CCCCOC(=O)CS(=O)C1=NC2=C(S1)N=CC=C2

InChI

InChI=1S/C12H14N2O3S2/c1-2-3-7-17-10(15)8-19(16)12-14-9-5-4-6-13-11(9)18-12/h4-6H,2-3,7-8H2,1H3

InChIKey

BUXNKFNNJJTLOS-UHFFFAOYSA-N

Compound name

butyl 2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfinyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 16
Patents: 298.0446 Da
Monoisotopic Mass: 2.4
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]+	299.05188	163.4
[M+Na]+	321.03382	173.1
[M-H]-	297.03732	165.7
[M+NH4]+	316.07842	179.9
[M+K]+	337.00776	169.0
[M+H-H2O]+	281.04186	157.1
[M+HCOO]-	343.04280	175.0
[M+CH3COO]-	357.05845	197.6
[M+Na-2H]-	319.01927	164.1
[M]+	298.04405	171.7
[M]-	298.04515	171.7

Literature stripe

literature stripe

Patent stripe

patents stripe