CID 510683

Benzenebutanoic acid, 2-(4-methylphenoxy)-a,g-dioxo-

Structural Information

Molecular Formula
C17H14O5
SMILES
CC1=CC=C(C=C1)OC2=CC=CC=C2C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C17H14O5/c1-11-6-8-12(9-7-11)22-16-5-3-2-4-13(16)14(18)10-15(19)17(20)21/h2-9H,10H2,1H3,(H,20,21)
InChIKey
MYIJLFJFCDXDBG-UHFFFAOYSA-N
Compound name
4-[2-(4-methylphenoxy)phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.08414 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.091416 165.4
[M+Na]+ 321.073358 171.6
[M-H]- 297.076864 170.8
[M+NH4]+ 316.117963 179.1
[M+K]+ 337.047298 169.0
[M+H-H2O]+ 281.081400 157.6
[M+HCOO]- 343.082341 185.8
[M+CH3COO]- 357.097991 201.4
[M+Na-2H]- 319.058806 166.5
[M]+ 298.08359142 167.6
[M]- 298.08468858 167.6
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.