CID 3039475

Af 381

Structural Information

Molecular Formula
C19H20O4
SMILES
CCC(C1=CC=C(C=C1)C2=CC=CC=C2)OC(=O)CCC(=O)O
InChI
InChI=1S/C19H20O4/c1-2-17(23-19(22)13-12-18(20)21)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,17H,2,12-13H2,1H3,(H,20,21)
InChIKey
NPXARFWOZPFFSL-UHFFFAOYSA-N
Compound name
4-oxo-4-[1-(4-phenylphenyl)propoxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.13617 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.14345 174.2
[M+Na]+ 335.12539 178.5
[M-H]- 311.12889 178.8
[M+NH4]+ 330.16999 187.3
[M+K]+ 351.09933 175.4
[M+H-H2O]+ 295.13343 166.0
[M+HCOO]- 357.13437 193.5
[M+CH3COO]- 371.15002 204.1
[M+Na-2H]- 333.11084 174.7
[M]+ 312.13562 175.8
[M]- 312.13672 175.8
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.