CID 135434373

5,6-dihydroxy-2-[3-(4-pyridylsulfanylmethyl)phenyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C17H13N3O4S
SMILES
C1=CC(=CC(=C1)C2=NC(=C(C(=O)N2)O)C(=O)O)CSC3=CC=NC=C3
InChI
InChI=1S/C17H13N3O4S/c21-14-13(17(23)24)19-15(20-16(14)22)11-3-1-2-10(8-11)9-25-12-4-6-18-7-5-12/h1-8,21H,9H2,(H,23,24)(H,19,20,22)
InChIKey
PQSFMHVGIMWEKQ-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-(pyridin-4-ylsulfanylmethyl)phenyl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.06268 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.06996 179.5
[M+Na]+ 378.05190 188.2
[M-H]- 354.05540 182.1
[M+NH4]+ 373.09650 186.3
[M+K]+ 394.02584 180.4
[M+H-H2O]+ 338.05994 170.0
[M+HCOO]- 400.06088 190.8
[M+CH3COO]- 414.07653 188.0
[M+Na-2H]- 376.03735 181.0
[M]+ 355.06213 180.2
[M]- 355.06323 180.2
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.