CID 519625

19020-62-3

Structural Information

Molecular Formula

C₇H₁₂O₅

SMILES

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

InChI

InChI=1S/C7H12O5/c1-7(10,6(9)12-3)4-5(8)11-2/h10H,4H2,1-3H3

InChIKey

GMSSNUSBKDUVFC-UHFFFAOYSA-N

Compound name

dimethyl 2-hydroxy-2-methylbutanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 176.06847 Da
Monoisotopic Mass: -0.5
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]+	177.07575	135.1
[M+Na]+	199.05769	142.1
[M-H]-	175.06119	134.3
[M+NH4]+	194.10229	154.7
[M+K]+	215.03163	143.3
[M+H-H2O]+	159.06573	131.0
[M+HCOO]-	221.06667	155.2
[M+CH3COO]-	235.08232	176.4
[M+Na-2H]-	197.04314	139.7
[M]+	176.06792	138.9
[M]-	176.06902	138.9

Literature stripe

literature stripe

Patent stripe

patents stripe