CID 786884

77953-17-4

Structural Information

Molecular Formula

C₁₈H₁₆O₄

SMILES

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

InChI

InChI=1S/C18H16O4/c19-16(13-7-3-1-4-8-13)11-15(18(21)22)12-17(20)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,21,22)

InChIKey

YSXGPYZKEDCAMT-UHFFFAOYSA-N

Compound name

4-oxo-2-phenacyl-4-phenylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 5
Patents: 296.10486 Da
Monoisotopic Mass: 2.4
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]+	297.112136	168.4
[M+Na]+	319.094078	172.1
[M-H]-	295.097584	172.9
[M+NH4]+	314.138683	181.5
[M+K]+	335.068018	169.1
[M+H-H2O]+	279.102120	160.4
[M+HCOO]-	341.103061	187.2
[M+CH3COO]-	355.118711	200.7
[M+Na-2H]-	317.079526	169.0
[M]+	296.10431142	168.0
[M]-	296.10540858	168.0

Literature stripe

literature stripe

Patent stripe

patents stripe