CID 135434480

5,6-dihydroxy-2-[3-[(2-phenoxybenzoyl)amino]-2-thienyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C22H15N3O6S
SMILES
C1=CC=C(C=C1)OC2=CC=CC=C2C(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C22H15N3O6S/c26-17-16(22(29)30)24-19(25-21(17)28)18-14(10-11-32-18)23-20(27)13-8-4-5-9-15(13)31-12-6-2-1-3-7-12/h1-11,26H,(H,23,27)(H,29,30)(H,24,25,28)
InChIKey
ZKLSHYKZUZMPAV-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-[(2-phenoxybenzoyl)amino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.06815 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.07543 200.3
[M+Na]+ 472.05737 206.9
[M-H]- 448.06087 208.0
[M+NH4]+ 467.10197 205.5
[M+K]+ 488.03131 200.8
[M+H-H2O]+ 432.06541 190.9
[M+HCOO]- 494.06635 214.0
[M+CH3COO]- 508.08200 208.0
[M+Na-2H]- 470.04282 199.2
[M]+ 449.06760 202.0
[M]- 449.06870 202.0
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.