CID 135465481

878649-59-3

Structural Information

Molecular Formula
C12H10N2O4
SMILES
C1=CC=C(C=C1)CC2=NC(=C(C(=O)N2)O)C(=O)O
InChI
InChI=1S/C12H10N2O4/c15-10-9(12(17)18)13-8(14-11(10)16)6-7-4-2-1-3-5-7/h1-5,15H,6H2,(H,17,18)(H,13,14,16)
InChIKey
KKFDSUVIQPBLJU-UHFFFAOYSA-N
Compound name
2-benzyl-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

246.06406 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.071336 152.0
[M+Na]+ 269.053278 160.9
[M-H]- 245.056784 152.9
[M+NH4]+ 264.097883 164.4
[M+K]+ 285.027218 156.0
[M+H-H2O]+ 229.061320 144.1
[M+HCOO]- 291.062261 170.0
[M+CH3COO]- 305.077911 185.4
[M+Na-2H]- 267.038726 156.5
[M]+ 246.06351142 150.7
[M]- 246.06460858 150.7
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

patents stripe