CID 92779

498-36-2

Structural Information

Molecular Formula

C₆H₁₂O₃

SMILES

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

InChI

InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)

InChIKey

LVRFTAZAXQPQHI-UHFFFAOYSA-N

Compound name

2-hydroxy-4-methylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 55
References: 7661
Patents: 132.07864 Da
Monoisotopic Mass: 0.9
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]+	133.085916	128.5
[M+Na]+	155.067858	134.5
[M-H]-	131.071364	126.2
[M+NH4]+	150.112463	149.0
[M+K]+	171.041798	134.6
[M+H-H2O]+	115.075900	124.5
[M+HCOO]-	177.076841	147.2
[M+CH3COO]-	191.092491	169.6
[M+Na-2H]-	153.053306	130.7
[M]+	132.07809142	127.6
[M]-	132.07918858	127.6

Literature stripe

literature stripe

Patent stripe

patents stripe