CID 510742

4-[3-[(5-methylisoxazol-3-yl)methoxy]phenyl]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C15H13NO6
SMILES
CC1=CC(=NO1)COC2=CC=CC(=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C15H13NO6/c1-9-5-11(16-22-9)8-21-12-4-2-3-10(6-12)13(17)7-14(18)15(19)20/h2-6H,7-8H2,1H3,(H,19,20)
InChIKey
IHTQOKIBTFUNFR-UHFFFAOYSA-N
Compound name
4-[3-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.07428 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.08156 165.3
[M+Na]+ 326.06350 172.1
[M-H]- 302.06700 170.5
[M+NH4]+ 321.10810 178.1
[M+K]+ 342.03744 171.5
[M+H-H2O]+ 286.07154 157.7
[M+HCOO]- 348.07248 185.2
[M+CH3COO]- 362.08813 200.3
[M+Na-2H]- 324.04895 166.1
[M]+ 303.07373 170.2
[M]- 303.07483 170.2
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.