CID 74220

Ethylphenylmalonic acid

Structural Information

Molecular Formula

C₁₁H₁₂O₄

SMILES

CCC(C1=CC=CC=C1)(C(=O)O)C(=O)O

InChI

InChI=1S/C11H12O4/c1-2-11(9(12)13,10(14)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,13)(H,14,15)

InChIKey

KDEAZJJSARLKAO-UHFFFAOYSA-N

Compound name

2-ethyl-2-phenylpropanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 120
Patents: 208.07356 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]+	209.080836	143.9
[M+Na]+	231.062778	149.9
[M-H]-	207.066284	144.8
[M+NH4]+	226.107383	161.0
[M+K]+	247.036718	148.1
[M+H-H2O]+	191.070820	138.8
[M+HCOO]-	253.071761	162.6
[M+CH3COO]-	267.087411	180.6
[M+Na-2H]-	229.048226	148.5
[M]+	208.07301142	143.4
[M]-	208.07410858	143.4

Literature stripe

literature stripe

Patent stripe

patents stripe