CID 510821

2,4-dioxo-4-[4-(3-pyridyl)-2-thienyl]butanoic acid

Structural Information

Molecular Formula
C13H9NO4S
SMILES
C1=CC(=CN=C1)C2=CSC(=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C13H9NO4S/c15-10(5-11(16)13(17)18)12-4-9(7-19-12)8-2-1-3-14-6-8/h1-4,6-7H,5H2,(H,17,18)
InChIKey
SRQMVBXVITWTJI-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-(4-pyridin-3-ylthiophen-2-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.02524 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.03252 160.3
[M+Na]+ 298.01446 167.6
[M-H]- 274.01796 165.0
[M+NH4]+ 293.05906 176.1
[M+K]+ 313.98840 164.3
[M+H-H2O]+ 258.02250 153.4
[M+HCOO]- 320.02344 176.3
[M+CH3COO]- 334.03909 192.2
[M+Na-2H]- 295.99991 159.1
[M]+ 275.02469 163.1
[M]- 275.02579 163.1
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.