CID 117278

25774-02-1

Structural Information

Molecular Formula

C₁₆H₁₄O₄

SMILES

C1=CC=C(C=C1)COC(=O)C(C2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C16H14O4/c17-15(18)14(13-9-5-2-6-10-13)16(19)20-11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,17,18)

InChIKey

QSBAHMROFICXDC-UHFFFAOYSA-N

Compound name

3-oxo-2-phenyl-3-phenylmethoxypropanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 175
Patents: 270.0892 Da
Monoisotopic Mass: 3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	271.09648	160.9
[M+Na]+	293.07842	165.6
[M-H]-	269.08192	165.7
[M+NH4]+	288.12302	175.4
[M+K]+	309.05236	163.0
[M+H-H2O]+	253.08646	153.1
[M+HCOO]-	315.08740	181.3
[M+CH3COO]-	329.10305	194.0
[M+Na-2H]-	291.06387	163.7
[M]+	270.08865	161.1
[M]-	270.08975	161.1

Literature stripe

literature stripe

Patent stripe

patents stripe