CID 560781

21620-60-0

Structural Information

Molecular Formula

C₄H₈O₄

SMILES

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

InChI

InChI=1S/C4H8O4/c1-4(8,2-5)3(6)7/h5,8H,2H2,1H3,(H,6,7)

InChIKey

DGADNPLBVRLJGD-UHFFFAOYSA-N

Compound name

2,3-dihydroxy-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 10
References: 996
Patents: 120.04226 Da
Monoisotopic Mass: -1.3
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]+	121.049536	122.0
[M+Na]+	143.031478	129.2
[M-H]-	119.034984	118.7
[M+NH4]+	138.076083	142.3
[M+K]+	159.005418	128.8
[M+H-H2O]+	103.039520	118.8
[M+HCOO]-	165.040461	140.5
[M+CH3COO]-	179.056111	161.5
[M+Na-2H]-	141.016926	128.1
[M]+	120.04171142	120.8
[M]-	120.04280858	120.8

Literature stripe

literature stripe

Patent stripe

patents stripe