CID 19591821

Schembl260456

Structural Information

Molecular Formula

C₆H₁₂O₄

SMILES

CCCC(C(C(=O)O)O)O

InChI

InChI=1S/C6H12O4/c1-2-3-4(7)5(8)6(9)10/h4-5,7-8H,2-3H2,1H3,(H,9,10)

InChIKey

AYVUEVAZCRPYAP-UHFFFAOYSA-N

Compound name

2,3-dihydroxyhexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 120
Patents: 148.07356 Da
Monoisotopic Mass: -0.2
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]+	149.080836	132.1
[M+Na]+	171.062778	137.5
[M-H]-	147.066284	128.2
[M+NH4]+	166.107383	151.0
[M+K]+	187.036718	137.3
[M+H-H2O]+	131.070820	127.9
[M+HCOO]-	193.071761	149.5
[M+CH3COO]-	207.087411	169.1
[M+Na-2H]-	169.048226	133.7
[M]+	148.07301142	130.7
[M]-	148.07410858	130.7

Literature stripe

literature stripe

Patent stripe

patents stripe