CID 28819524

Methyl 5-acetyl-3-methylthieno[2,3-b]pyridine-2-carboxylate

Structural Information

Molecular Formula

C₁₂H₁₁NO₃S

SMILES

CC1=C(SC2=C1C=C(C=N2)C(=O)C)C(=O)OC

InChI

InChI=1S/C12H11NO3S/c1-6-9-4-8(7(2)14)5-13-11(9)17-10(6)12(15)16-3/h4-5H,1-3H3

InChIKey

PIHBPKIULNRLHT-UHFFFAOYSA-N

Compound name

methyl 5-acetyl-3-methylthieno[2,3-b]pyridine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 249.04596 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]+	250.053236	152.5
[M+Na]+	272.035178	163.8
[M-H]-	248.038684	157.2
[M+NH4]+	267.079783	172.5
[M+K]+	288.009118	161.0
[M+H-H2O]+	232.043220	146.9
[M+HCOO]-	294.044161	170.7
[M+CH3COO]-	308.059811	192.8
[M+Na-2H]-	270.020626	153.6
[M]+	249.04541142	160.2
[M]-	249.04650858	160.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.