CID 493415

Chembl18927

Structural Information

Molecular Formula
C17H14O5
SMILES
C1=CC=C(C=C1)COC2=CC=CC(=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C17H14O5/c18-15(10-16(19)17(20)21)13-7-4-8-14(9-13)22-11-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,20,21)
InChIKey
FCBLTJFBERTVBY-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-(3-phenylmethoxyphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

10
Patents

298.08414 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.09142 166.2
[M+Na]+ 321.07336 171.4
[M-H]- 297.07686 171.2
[M+NH4]+ 316.11796 179.6
[M+K]+ 337.04730 168.8
[M+H-H2O]+ 281.08140 158.2
[M+HCOO]- 343.08234 186.6
[M+CH3COO]- 357.09799 200.2
[M+Na-2H]- 319.05881 168.0
[M]+ 298.08359 168.0
[M]- 298.08469 168.0
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