CID 13026600

Ethyl 2-hydroxy-3-methylpentanoate

Structural Information

Molecular Formula

C₈H₁₆O₃

SMILES

CCC(C)C(C(=O)OCC)O

InChI

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

InChIKey

TXLBCYISDOYPIH-UHFFFAOYSA-N

Compound name

ethyl 2-hydroxy-3-methylpentanoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 69
Patents: 160.10994 Da
Monoisotopic Mass: 1.6
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]+	161.11722	136.5
[M+Na]+	183.09916	144.7
[M+NH4]+	178.14376	142.8
[M+K]+	199.07310	141.5
[M-H]-	159.10266	134.1
[M+Na-2H]-	181.08461	137.9
[M]+	160.10939	136.6
[M]-	160.11049	136.6

Literature stripe

literature stripe

Patent stripe

patents stripe