CID 112030

10348-47-7

Structural Information

Molecular Formula

C₈H₁₆O₃

SMILES

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

InChI

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

InChIKey

QRHOWVDPHIXNEN-UHFFFAOYSA-N

Compound name

ethyl 2-hydroxy-4-methylpentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 83
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	137.2
[M+Na]+	183.09916	142.8
[M-H]-	159.10266	136.0
[M+NH4]+	178.14376	157.3
[M+K]+	199.07310	143.4
[M+H-H2O]+	143.10720	132.6
[M+HCOO]-	205.10814	156.8
[M+CH3COO]-	219.12379	177.5
[M+Na-2H]-	181.08461	138.9
[M]+	160.10939	138.9
[M]-	160.11049	138.9

Literature stripe

literature stripe

Patent stripe

patents stripe