CID 887949

Chembl366369

Structural Information

Molecular Formula
C19H16N2O4
SMILES
CC1=C(C(=O)N=C(N1C2=CC(=C(C=C2)O)C(=O)O)C)C3=CC=CC=C3
InChI
InChI=1S/C19H16N2O4/c1-11-17(13-6-4-3-5-7-13)18(23)20-12(2)21(11)14-8-9-16(22)15(10-14)19(24)25/h3-10,22H,1-2H3,(H,24,25)
InChIKey
ITNJMCQEWMWZLB-UHFFFAOYSA-N
Compound name
5-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

336.111 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.11828 178.2
[M+Na]+ 359.10022 188.2
[M-H]- 335.10372 184.1
[M+NH4]+ 354.14482 187.8
[M+K]+ 375.07416 182.5
[M+H-H2O]+ 319.10826 168.3
[M+HCOO]- 381.10920 196.4
[M+CH3COO]- 395.12485 208.8
[M+Na-2H]- 357.08567 179.7
[M]+ 336.11045 179.7
[M]- 336.11155 179.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.