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]+ 303.04341 164.0
[M+Na]+ 325.02535 175.3
[M-H]- 301.02885 168.6
[M+NH4]+ 320.06995 177.3
[M+K]+ 340.99929 170.6
[M+H-H2O]+ 285.03339 157.2
[M+HCOO]- 347.03433 179.3
[M+CH3COO]- 361.04998 175.9
[M+Na-2H]- 323.01080 167.4
[M]+ 302.03558 169.4
[M]- 302.03668 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.