CID 46941890

2-{4-oxo-4h,5h-thieno[3,2-c]pyridin-5-yl}acetic acid

Structural Information

Molecular Formula
C9H7NO3S
SMILES
C1=CN(C(=O)C2=C1SC=C2)CC(=O)O
InChI
InChI=1S/C9H7NO3S/c11-8(12)5-10-3-1-7-6(9(10)13)2-4-14-7/h1-4H,5H2,(H,11,12)
InChIKey
XFDQPDDFFGWKQR-UHFFFAOYSA-N
Compound name
2-(4-oxothieno[3,2-c]pyridin-5-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

209.01466 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.02194 139.7
[M+Na]+ 232.00388 151.3
[M-H]- 208.00738 143.1
[M+NH4]+ 227.04848 160.4
[M+K]+ 247.97782 147.7
[M+H-H2O]+ 192.01192 134.5
[M+HCOO]- 254.01286 158.5
[M+CH3COO]- 268.02851 180.0
[M+Na-2H]- 229.98933 143.5
[M]+ 209.01411 144.8
[M]- 209.01521 144.8
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.