CID 74119

1590-02-9

Structural Information

Molecular Formula

C₇H₁₀O₆

SMILES

CC(CC(=O)O)(CC(=O)O)C(=O)O

InChI

InChI=1S/C7H10O6/c1-7(6(12)13,2-4(8)9)3-5(10)11/h2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)

InChIKey

GPICKHDXBPTBLD-UHFFFAOYSA-N

Compound name

2-methylpropane-1,2,3-tricarboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 515
Patents: 190.04774 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]+	191.055016	136.8
[M+Na]+	213.036958	142.6
[M-H]-	189.040464	133.0
[M+NH4]+	208.081563	153.8
[M+K]+	229.010898	142.5
[M+H-H2O]+	173.045000	132.9
[M+HCOO]-	235.045941	153.2
[M+CH3COO]-	249.061591	175.1
[M+Na-2H]-	211.022406	139.2
[M]+	190.04719142	136.9
[M]-	190.04828858	136.9

Literature stripe

literature stripe

Patent stripe

patents stripe