CID 4173488

19006-47-4

Structural Information

Molecular Formula

C₁₃H₁₆O₄

SMILES

COC(=O)CC(CC(=O)OC)C1=CC=CC=C1

InChI

InChI=1S/C13H16O4/c1-16-12(14)8-11(9-13(15)17-2)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3

InChIKey

ZJXYACWWRPIGEQ-UHFFFAOYSA-N

Compound name

dimethyl 3-phenylpentanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 236.10486 Da
Monoisotopic Mass: 1.6
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]+	237.11214	153.4
[M+Na]+	259.09408	158.9
[M-H]-	235.09758	156.5
[M+NH4]+	254.13868	170.8
[M+K]+	275.06802	158.4
[M+H-H2O]+	219.10212	146.8
[M+HCOO]-	281.10306	175.0
[M+CH3COO]-	295.11871	190.9
[M+Na-2H]-	257.07953	155.8
[M]+	236.10431	157.1
[M]-	236.10541	157.1

Literature stripe

literature stripe

Patent stripe

patents stripe