CID 511740

Chembl95788

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₃S

SMILES

COC(=O)C1=C(N2C=CC=CC2=N1)CSCCO

InChI

InChI=1S/C12H14N2O3S/c1-17-12(16)11-9(8-18-7-6-15)14-5-3-2-4-10(14)13-11/h2-5,15H,6-8H2,1H3

InChIKey

MDRGEXPEFRPKNT-UHFFFAOYSA-N

Compound name

methyl 3-(2-hydroxyethylsulfanylmethyl)imidazo[1,2-a]pyridine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 266.0725 Da
Monoisotopic Mass: 1.7
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]+	267.079776	157.8
[M+Na]+	289.061718	167.8
[M-H]-	265.065224	159.2
[M+NH4]+	284.106323	174.9
[M+K]+	305.035658	164.1
[M+H-H2O]+	249.069760	151.2
[M+HCOO]-	311.070701	174.1
[M+CH3COO]-	325.086351	191.7
[M+Na-2H]-	287.047166	160.1
[M]+	266.07195142	165.0
[M]-	266.07304858	165.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.