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]+ 236.03760 148.0
[M+Na]+ 258.01954 159.2
[M-H]- 234.02304 151.5
[M+NH4]+ 253.06414 167.8
[M+K]+ 273.99348 155.7
[M+H-H2O]+ 218.02758 142.9
[M+HCOO]- 280.02852 165.0
[M+CH3COO]- 294.04417 188.0
[M+Na-2H]- 256.00499 149.2
[M]+ 235.02977 153.7
[M]- 235.03087 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