CID 15955874

(z)-4-(3-benzyl-2,4-dioxo-1h-pyrimidin-5-yl)-2-hydroxy-4-oxo-but-2-enoic acid

Structural Information

Molecular Formula
C15H12N2O6
SMILES
C1=CC=C(C=C1)CN2C(=O)C(=CNC2=O)/C(=C/C(=O)C(=O)O)/O
InChI
InChI=1S/C15H12N2O6/c18-11(6-12(19)14(21)22)10-7-16-15(23)17(13(10)20)8-9-4-2-1-3-5-9/h1-7,18H,8H2,(H,16,23)(H,21,22)/b11-6-
InChIKey
CGXWRHNZAFVQRA-WDZFZDKYSA-N
Compound name
(Z)-4-(3-benzyl-2,4-dioxo-1H-pyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.06955 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.07683 166.7
[M+Na]+ 339.05877 174.0
[M-H]- 315.06227 167.3
[M+NH4]+ 334.10337 175.6
[M+K]+ 355.03271 169.5
[M+H-H2O]+ 299.06681 158.2
[M+HCOO]- 361.06775 182.6
[M+CH3COO]- 375.08340 198.2
[M+Na-2H]- 337.04422 167.6
[M]+ 316.06900 165.9
[M]- 316.07010 165.9
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.