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]+ 238.01686 146.9
[M+Na]+ 259.99880 157.8
[M-H]- 236.00230 149.1
[M+NH4]+ 255.04340 165.8
[M+K]+ 275.97274 154.3
[M+H-H2O]+ 220.00684 142.1
[M+HCOO]- 282.00778 162.9
[M+CH3COO]- 296.02343 184.8
[M+Na-2H]- 257.98425 148.4
[M]+ 237.00903 151.8
[M]- 237.01013 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.