CID 135434301

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

Structural Information

Molecular Formula
C18H12ClFN2O5
SMILES
C1=CC(=CC(=C1)OCC2=C(C=C(C=C2)F)Cl)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C18H12ClFN2O5/c19-13-7-11(20)5-4-10(13)8-27-12-3-1-2-9(6-12)16-21-14(18(25)26)15(23)17(24)22-16/h1-7,23H,8H2,(H,25,26)(H,21,22,24)
InChIKey
HDHASBIDNXCJBW-UHFFFAOYSA-N
Compound name
2-[3-[(2-chloro-4-fluorophenyl)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

390.04187 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.04915 183.4
[M+Na]+ 413.03109 193.8
[M-H]- 389.03459 186.5
[M+NH4]+ 408.07569 190.8
[M+K]+ 429.00503 186.5
[M+H-H2O]+ 373.03913 173.3
[M+HCOO]- 435.04007 195.0
[M+CH3COO]- 449.05572 212.2
[M+Na-2H]- 411.01654 184.3
[M]+ 390.04132 185.5
[M]- 390.04242 185.5
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.