CID 135434371

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

Structural Information

Molecular Formula
C19H16N2O5S
SMILES
COC1=CC=C(C=C1)SCC2=CC(=CC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C19H16N2O5S/c1-26-13-5-7-14(8-6-13)27-10-11-3-2-4-12(9-11)17-20-15(19(24)25)16(22)18(23)21-17/h2-9,22H,10H2,1H3,(H,24,25)(H,20,21,23)
InChIKey
CYEKUBORCMZDSZ-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[3-[(4-methoxyphenyl)sulfanylmethyl]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.078 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.08528 187.0
[M+Na]+ 407.06722 195.1
[M-H]- 383.07072 190.9
[M+NH4]+ 402.11182 194.0
[M+K]+ 423.04116 188.3
[M+H-H2O]+ 367.07526 177.5
[M+HCOO]- 429.07620 199.0
[M+CH3COO]- 443.09185 211.1
[M+Na-2H]- 405.05267 186.9
[M]+ 384.07745 189.7
[M]- 384.07855 189.7
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.