CID 20370738

Schembl2510899

Structural Information

Molecular Formula

C₈H₁₆O₃

SMILES

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

InChI

InChI=1S/C8H16O3/c1-4-8(5-2,6(3)9)7(10)11/h6,9H,4-5H2,1-3H3,(H,10,11)

InChIKey

QBWMLRYFMRETTG-UHFFFAOYSA-N

Compound name

2,2-diethyl-3-hydroxybutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 160.10994 Da
Monoisotopic Mass: 1.1
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]+	161.11722	136.3
[M+Na]+	183.09916	144.0
[M+NH4]+	178.14376	142.2
[M+K]+	199.07310	141.6
[M-H]-	159.10266	132.9
[M+Na-2H]-	181.08461	137.4
[M]+	160.10939	136.1
[M]-	160.11049	136.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe