CID 135434383

2-(3-benzylphenyl)-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C18H14N2O4
SMILES
C1=CC=C(C=C1)CC2=CC(=CC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C18H14N2O4/c21-15-14(18(23)24)19-16(20-17(15)22)13-8-4-7-12(10-13)9-11-5-2-1-3-6-11/h1-8,10,21H,9H2,(H,23,24)(H,19,20,22)
InChIKey
CGOZDZMVKACOJC-UHFFFAOYSA-N
Compound name
2-(3-benzylphenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.09537 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.10265 173.7
[M+Na]+ 345.08459 181.9
[M-H]- 321.08809 177.6
[M+NH4]+ 340.12919 182.6
[M+K]+ 361.05853 175.4
[M+H-H2O]+ 305.09263 163.9
[M+HCOO]- 367.09357 190.8
[M+CH3COO]- 381.10922 201.0
[M+Na-2H]- 343.07004 176.8
[M]+ 322.09482 172.2
[M]- 322.09592 172.2
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.