CID 78123

Mesitylacetic acid

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

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

InChI

InChI=1S/C11H14O2/c1-7-4-8(2)10(6-11(12)13)9(3)5-7/h4-5H,6H2,1-3H3,(H,12,13)

InChIKey

CQWMQAKKAHTCSC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 280
Patents: 178.09938 Da
Monoisotopic Mass: 2.5
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]+	179.106656	136.6
[M+Na]+	201.088598	145.6
[M-H]-	177.092104	139.8
[M+NH4]+	196.133203	156.9
[M+K]+	217.062538	143.4
[M+H-H2O]+	161.096640	131.7
[M+HCOO]-	223.097581	158.7
[M+CH3COO]-	237.113231	182.2
[M+Na-2H]-	199.074046	140.1
[M]+	178.09883142	138.2
[M]-	178.09992858	138.2

Literature stripe

literature stripe

Patent stripe

patents stripe