CID 5327045

881033-52-9

Structural Information

Molecular Formula
C10H7NO5S
SMILES
C1=CC2=C(N=C1)SC(=C2OCC(=O)O)C(=O)O
InChI
InChI=1S/C10H7NO5S/c12-6(13)4-16-7-5-2-1-3-11-9(5)17-8(7)10(14)15/h1-3H,4H2,(H,12,13)(H,14,15)
InChIKey
JGZSWLHKOMFYHS-UHFFFAOYSA-N
Compound name
3-(carboxymethoxy)thieno[2,3-b]pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

253.00449 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.01177 150.2
[M+Na]+ 275.99371 159.9
[M-H]- 251.99721 151.9
[M+NH4]+ 271.03831 167.9
[M+K]+ 291.96765 157.0
[M+H-H2O]+ 236.00175 144.8
[M+HCOO]- 298.00269 166.4
[M+CH3COO]- 312.01834 185.7
[M+Na-2H]- 273.97916 152.5
[M]+ 253.00394 156.0
[M]- 253.00504 156.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe