CID 2736481

Ethyl mesitylglyoxylate

Structural Information

Molecular Formula

C₁₃H₁₆O₃

SMILES

CCOC(=O)C(=O)C1=C(C=C(C=C1C)C)C

InChI

InChI=1S/C13H16O3/c1-5-16-13(15)12(14)11-9(3)6-8(2)7-10(11)4/h6-7H,5H2,1-4H3

InChIKey

XRSPPFOBPRPYLD-UHFFFAOYSA-N

Compound name

ethyl 2-oxo-2-(2,4,6-trimethylphenyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 220.10994 Da
Monoisotopic Mass: 3.1
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]+	221.117216	146.6
[M+Na]+	243.099158	155.2
[M-H]-	219.102664	150.9
[M+NH4]+	238.143763	165.8
[M+K]+	259.073098	153.9
[M+H-H2O]+	203.107200	141.0
[M+HCOO]-	265.108141	169.0
[M+CH3COO]-	279.123791	192.3
[M+Na-2H]-	241.084606	148.4
[M]+	220.10939142	150.9
[M]-	220.11048858	150.9

Literature stripe

literature stripe

Patent stripe

patents stripe