CID 510632

2,4-dioxo-4-(3-phenethyloxyphenyl)butanoic acid

Structural Information

Molecular Formula
C18H16O5
SMILES
C1=CC=C(C=C1)CCOC2=CC=CC(=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C18H16O5/c19-16(12-17(20)18(21)22)14-7-4-8-15(11-14)23-10-9-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H,21,22)
InChIKey
ATJOJLYXKLWHIP-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-[3-(2-phenylethoxy)phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.09976 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.10704 170.8
[M+Na]+ 335.08898 175.6
[M-H]- 311.09248 175.6
[M+NH4]+ 330.13358 183.6
[M+K]+ 351.06292 172.8
[M+H-H2O]+ 295.09702 162.6
[M+HCOO]- 357.09796 190.9
[M+CH3COO]- 371.11361 203.1
[M+Na-2H]- 333.07443 172.1
[M]+ 312.09921 173.0
[M]- 312.10031 173.0
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.