CID 98549

34009-61-5

Structural Information

Molecular Formula

C₁₄H₁₈O₄

SMILES

CCOC(=O)C(C)(C1=CC=CC=C1)C(=O)OCC

InChI

InChI=1S/C14H18O4/c1-4-17-12(15)14(3,13(16)18-5-2)11-9-7-6-8-10-11/h6-10H,4-5H2,1-3H3

InChIKey

KGUIOHXCGVQYEG-UHFFFAOYSA-N

Compound name

diethyl 2-methyl-2-phenylpropanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 69
Patents: 250.12051 Da
Monoisotopic Mass: 2.9
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]+	251.127786	157.1
[M+Na]+	273.109728	162.9
[M-H]-	249.113234	160.4
[M+NH4]+	268.154333	174.2
[M+K]+	289.083668	162.2
[M+H-H2O]+	233.117770	151.0
[M+HCOO]-	295.118711	177.9
[M+CH3COO]-	309.134361	193.4
[M+Na-2H]-	271.095176	161.2
[M]+	250.11996142	161.4
[M]-	250.12105858	161.4

Literature stripe

literature stripe

Patent stripe

patents stripe