CID 21252268

87764-48-5

Structural Information

Molecular Formula

C₇H₁₂O₅

SMILES

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

InChI

InChI=1S/C7H12O5/c1-4(6(10)11)7(2,12)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)

InChIKey

CCFYMOIEFAALDH-UHFFFAOYSA-N

Compound name

3-hydroxy-2,3-dimethylpentanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 176.06847 Da
Monoisotopic Mass: -0.6
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	136.8
[M+Na]+	199.05769	142.8
[M+NH4]+	194.10229	140.8
[M+K]+	215.03163	142.9
[M-H]-	175.06119	131.3
[M+Na-2H]-	197.04314	136.1
[M]+	176.06792	135.4
[M]-	176.06902	135.4

Literature stripe

literature stripe

Patent stripe

patents stripe