CID 55396

85763-16-2

Structural Information

Molecular Formula
C16H12O4
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C16H12O4/c17-14(10-15(18)16(19)20)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2,(H,19,20)
InChIKey
OCTADEKBEAHCGJ-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-(4-phenylphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

268.07355 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.080826 158.6
[M+Na]+ 291.062768 164.5
[M-H]- 267.066274 163.8
[M+NH4]+ 286.107373 173.4
[M+K]+ 307.036708 161.4
[M+H-H2O]+ 251.070810 151.1
[M+HCOO]- 313.071751 179.2
[M+CH3COO]- 327.087401 195.1
[M+Na-2H]- 289.048216 160.9
[M]+ 268.07300142 158.6
[M]- 268.07409858 158.6
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