CID 15578434

76798-27-1

Structural Information

Molecular Formula

C₁₃H₁₂O₅

SMILES

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

InChI

InChI=1S/C13H12O5/c1-18-13(17)12(16)8-10(14)7-11(15)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3

InChIKey

UHBQYIPCSNKCFU-UHFFFAOYSA-N

Compound name

methyl 2,4,6-trioxo-6-phenylhexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 248.06847 Da
Monoisotopic Mass: 1.4
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]+	249.075746	152.5
[M+Na]+	271.057688	158.1
[M-H]-	247.061194	155.7
[M+NH4]+	266.102293	168.9
[M+K]+	287.031628	157.5
[M+H-H2O]+	231.065730	145.9
[M+HCOO]-	293.066671	173.7
[M+CH3COO]-	307.082321	192.9
[M+Na-2H]-	269.043136	153.9
[M]+	248.06792142	155.7
[M]-	248.06901858	155.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe