CID 3861678

Mesitylglyoxylic acid

Structural Information

Molecular Formula

C₁₁H₁₂O₃

SMILES

CC1=CC(=C(C(=C1)C)C(=O)C(=O)O)C

InChI

InChI=1S/C11H12O3/c1-6-4-7(2)9(8(3)5-6)10(12)11(13)14/h4-5H,1-3H3,(H,13,14)

InChIKey

IRSQOXNQMAUSTG-UHFFFAOYSA-N

Compound name

2-oxo-2-(2,4,6-trimethylphenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 51
Patents: 192.07864 Da
Monoisotopic Mass: 2.4
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]+	193.08592	137.9
[M+Na]+	215.06786	146.9
[M-H]-	191.07136	141.1
[M+NH4]+	210.11246	157.4
[M+K]+	231.04180	145.1
[M+H-H2O]+	175.07590	133.0
[M+HCOO]-	237.07684	159.5
[M+CH3COO]-	251.09249	184.4
[M+Na-2H]-	213.05331	140.3
[M]+	192.07809	139.6
[M]-	192.07919	139.6

Literature stripe

literature stripe

Patent stripe

patents stripe