CID 28981920

3-{[(4-hydroxypyrimidin-2-yl)sulfanyl]methyl}-1-benzofuran-2-carboxylic acid

Structural Information

Molecular Formula
C14H10N2O4S
SMILES
C1=CC=C2C(=C1)C(=C(O2)C(=O)O)CSC3=NC=CC(=O)N3
InChI
InChI=1S/C14H10N2O4S/c17-11-5-6-15-14(16-11)21-7-9-8-3-1-2-4-10(8)20-12(9)13(18)19/h1-6H,7H2,(H,18,19)(H,15,16,17)
InChIKey
SITGGWISEFDAKJ-UHFFFAOYSA-N
Compound name
3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.03613 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.043406 164.0
[M+Na]+ 325.025348 175.3
[M-H]- 301.028854 168.6
[M+NH4]+ 320.069953 177.3
[M+K]+ 340.999288 170.6
[M+H-H2O]+ 285.033390 157.2
[M+HCOO]- 347.034331 179.3
[M+CH3COO]- 361.049981 175.9
[M+Na-2H]- 323.010796 167.4
[M]+ 302.03558142 169.4
[M]- 302.03667858 169.4
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.