CID 25528735

3-methylthieno[2,3-b]pyridine-2,5-dicarboxylic acid

Structural Information

Molecular Formula
C10H7NO4S
SMILES
CC1=C(SC2=C1C=C(C=N2)C(=O)O)C(=O)O
InChI
InChI=1S/C10H7NO4S/c1-4-6-2-5(9(12)13)3-11-8(6)16-7(4)10(14)15/h2-3H,1H3,(H,12,13)(H,14,15)
InChIKey
FZWOHGUVKJGXSJ-UHFFFAOYSA-N
Compound name
3-methylthieno[2,3-b]pyridine-2,5-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.00958 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.016856 146.9
[M+Na]+ 259.998798 157.8
[M-H]- 236.002304 149.1
[M+NH4]+ 255.043403 165.8
[M+K]+ 275.972738 154.3
[M+H-H2O]+ 220.006840 142.1
[M+HCOO]- 282.007781 162.9
[M+CH3COO]- 296.023431 184.8
[M+Na-2H]- 257.984246 148.4
[M]+ 237.00903142 151.8
[M]- 237.01012858 151.8
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

No patent data available for this compound.