CID 493417

Chembl185721

Structural Information

Molecular Formula
C16H12O5
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C16H12O5/c17-14(10-15(18)16(19)20)11-6-8-13(9-7-11)21-12-4-2-1-3-5-12/h1-9H,10H2,(H,19,20)
InChIKey
NHQPPCOWPBXWBJ-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-(4-phenoxyphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

284.06848 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.07576 161.5
[M+Na]+ 307.05770 167.2
[M-H]- 283.06120 166.7
[M+NH4]+ 302.10230 175.5
[M+K]+ 323.03164 164.8
[M+H-H2O]+ 267.06574 153.7
[M+HCOO]- 329.06668 182.3
[M+CH3COO]- 343.08233 197.2
[M+Na-2H]- 305.04315 163.8
[M]+ 284.06793 163.0
[M]- 284.06903 163.0
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