CID 25312868

5-acetyl-3-methylthieno[2,3-b]pyridine-2-carboxylic acid

Structural Information

Molecular Formula
C11H9NO3S
SMILES
CC1=C(SC2=C1C=C(C=N2)C(=O)C)C(=O)O
InChI
InChI=1S/C11H9NO3S/c1-5-8-3-7(6(2)13)4-12-10(8)16-9(5)11(14)15/h3-4H,1-2H3,(H,14,15)
InChIKey
YUIIWTFBCSSENC-UHFFFAOYSA-N
Compound name
5-acetyl-3-methylthieno[2,3-b]pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

235.03032 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.037596 148.0
[M+Na]+ 258.019538 159.2
[M-H]- 234.023044 151.5
[M+NH4]+ 253.064143 167.8
[M+K]+ 273.993478 155.7
[M+H-H2O]+ 218.027580 142.9
[M+HCOO]- 280.028521 165.0
[M+CH3COO]- 294.044171 188.0
[M+Na-2H]- 256.004986 149.2
[M]+ 235.02977142 153.7
[M]- 235.03086858 153.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe