CID 12561826

89157-39-1

Structural Information

Molecular Formula

C₉H₁₈O₃

SMILES

CCCCCC(C(C)C(=O)O)O

InChI

InChI=1S/C9H18O3/c1-3-4-5-6-8(10)7(2)9(11)12/h7-8,10H,3-6H2,1-2H3,(H,11,12)

InChIKey

UEMCNNQAUSYMER-UHFFFAOYSA-N

Compound name

3-hydroxy-2-methyloctanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 174.1256 Da
Monoisotopic Mass: 2.0
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]+	175.13288	142.6
[M+Na]+	197.11482	147.3
[M-H]-	173.11832	139.6
[M+NH4]+	192.15942	161.3
[M+K]+	213.08876	146.6
[M+H-H2O]+	157.12286	137.9
[M+HCOO]-	219.12380	160.3
[M+CH3COO]-	233.13945	178.6
[M+Na-2H]-	195.10027	143.1
[M]+	174.12505	142.8
[M]-	174.12615	142.8

Literature stripe

literature stripe

Patent stripe

patents stripe