CID 135434369

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

Structural Information

Molecular Formula
C19H16N2O5
SMILES
CC1=CC=CC=C1COC2=CC=CC(=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C19H16N2O5/c1-11-5-2-3-6-13(11)10-26-14-8-4-7-12(9-14)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
FUBFMSPPNAZYSY-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[3-[(2-methylphenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.10593 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.11321 181.1
[M+Na]+ 375.09515 189.4
[M-H]- 351.09865 185.2
[M+NH4]+ 370.13975 188.9
[M+K]+ 391.06909 183.6
[M+H-H2O]+ 335.10319 171.0
[M+HCOO]- 397.10413 197.9
[M+CH3COO]- 411.11978 207.6
[M+Na-2H]- 373.08060 183.0
[M]+ 352.10538 181.7
[M]- 352.10648 181.7
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.