CID 135434325

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

Structural Information

Molecular Formula
C19H13F3N2O5
SMILES
C1=CC=C(C(=C1)COC2=CC=CC(=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)C(F)(F)F
InChI
InChI=1S/C19H13F3N2O5/c20-19(21,22)13-7-2-1-4-11(13)9-29-12-6-3-5-10(8-12)16-23-14(18(27)28)15(25)17(26)24-16/h1-8,25H,9H2,(H,27,28)(H,23,24,26)
InChIKey
MIDBZXVYLNIQSA-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.07767 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.08495 190.6
[M+Na]+ 429.06689 199.4
[M-H]- 405.07039 190.9
[M+NH4]+ 424.11149 196.0
[M+K]+ 445.04083 192.8
[M+H-H2O]+ 389.07493 178.1
[M+HCOO]- 451.07587 202.5
[M+CH3COO]- 465.09152 215.4
[M+Na-2H]- 427.05234 191.7
[M]+ 406.07712 187.4
[M]- 406.07822 187.4
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.