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]+ 299.09142 165.4
[M+Na]+ 321.07336 171.6
[M-H]- 297.07686 170.8
[M+NH4]+ 316.11796 179.1
[M+K]+ 337.04730 169.0
[M+H-H2O]+ 281.08140 157.6
[M+HCOO]- 343.08234 185.8
[M+CH3COO]- 357.09799 201.4
[M+Na-2H]- 319.05881 166.5
[M]+ 298.08359 167.6
[M]- 298.08469 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.