CID 135434326

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

Structural Information

Molecular Formula
C18H12Cl2N2O5
SMILES
C1=CC(=CC(=C1)OCC2=C(C=CC=C2Cl)Cl)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C18H12Cl2N2O5/c19-12-5-2-6-13(20)11(12)8-27-10-4-1-3-9(7-10)16-21-14(18(25)26)15(23)17(24)22-16/h1-7,23H,8H2,(H,25,26)(H,21,22,24)
InChIKey
WLMIQDMRBVDASL-UHFFFAOYSA-N
Compound name
2-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.01233 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.01961 183.6
[M+Na]+ 429.00155 194.3
[M-H]- 405.00505 187.5
[M+NH4]+ 424.04615 191.2
[M+K]+ 444.97549 186.8
[M+H-H2O]+ 389.00959 175.3
[M+HCOO]- 451.01053 191.5
[M+CH3COO]- 465.02618 213.7
[M+Na-2H]- 426.98700 184.7
[M]+ 406.01178 188.2
[M]- 406.01288 188.2
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.