CID 139595273

3-mesitylpentanedioic acid

Structural Information

Molecular Formula

C₁₄H₁₈O₄

SMILES

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

InChI

InChI=1S/C14H18O4/c1-8-4-9(2)14(10(3)5-8)11(6-12(15)16)7-13(17)18/h4-5,11H,6-7H2,1-3H3,(H,15,16)(H,17,18)

InChIKey

HOZYCNJWYKLNGE-UHFFFAOYSA-N

Compound name

3-(2,4,6-trimethylphenyl)pentanedioic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 250.12051 Da
Monoisotopic Mass: 2.1
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]+	251.127786	155.7
[M+Na]+	273.109728	162.5
[M-H]-	249.113234	156.9
[M+NH4]+	268.154333	171.9
[M+K]+	289.083668	160.3
[M+H-H2O]+	233.117770	150.2
[M+HCOO]-	295.118711	173.9
[M+CH3COO]-	309.134361	194.1
[M+Na-2H]-	271.095176	154.7
[M]+	250.11996142	157.4
[M]-	250.12105858	157.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.