CID 950368

Ldn-91946

Structural Information

Molecular Formula
C15H10N2O4S
SMILES
C1=CC=C(C=C1)C(=O)C2=C(C3=C(S2)NC(=O)C(=C3)C(=O)O)N
InChI
InChI=1S/C15H10N2O4S/c16-10-8-6-9(15(20)21)13(19)17-14(8)22-12(10)11(18)7-4-2-1-3-5-7/h1-6H,16H2,(H,17,19)(H,20,21)
InChIKey
OJHMDRZMENMQFP-UHFFFAOYSA-N
Compound name
3-amino-2-benzoyl-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

11
Patents

314.03613 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.043406 167.8
[M+Na]+ 337.025348 177.9
[M-H]- 313.028854 172.6
[M+NH4]+ 332.069953 182.5
[M+K]+ 352.999288 172.0
[M+H-H2O]+ 297.033390 161.4
[M+HCOO]- 359.034331 184.1
[M+CH3COO]- 373.049981 201.2
[M+Na-2H]- 335.010796 168.4
[M]+ 314.03558142 170.0
[M]- 314.03667858 170.0
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