CID 118621

5-methyltrimellitic acid

Structural Information

Molecular Formula

C₁₀H₈O₆

SMILES

CC1=CC(=C(C=C1C(=O)O)C(=O)O)C(=O)O

InChI

InChI=1S/C10H8O6/c1-4-2-6(9(13)14)7(10(15)16)3-5(4)8(11)12/h2-3H,1H3,(H,11,12)(H,13,14)(H,15,16)

InChIKey

YMYIEXNGMOGPDH-UHFFFAOYSA-N

Compound name

5-methylbenzene-1,2,4-tricarboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 68
Patents: 224.03209 Da
Monoisotopic Mass: 0.9
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]+	225.03937	145.1
[M+Na]+	247.02131	154.5
[M+NH4]+	242.06591	149.3
[M+K]+	262.99525	153.2
[M-H]-	223.02481	142.5
[M+Na-2H]-	245.00676	146.9
[M]+	224.03154	145.1
[M]-	224.03264	145.1

Literature stripe

literature stripe

Patent stripe

patents stripe