CID 10486992

2-hydroxy-2-methylhexanoic acid

Structural Information

Molecular Formula

C₇H₁₄O₃

SMILES

CCCCC(C)(C(=O)O)O

InChI

InChI=1S/C7H14O3/c1-3-4-5-7(2,10)6(8)9/h10H,3-5H2,1-2H3,(H,8,9)

InChIKey

HNQAXDPWMQIKEE-UHFFFAOYSA-N

Compound name

2-hydroxy-2-methylhexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 736
Patents: 146.0943 Da
Monoisotopic Mass: 1.2
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]+	147.101576	132.3
[M+Na]+	169.083518	138.8
[M-H]-	145.087024	130.0
[M+NH4]+	164.128123	152.5
[M+K]+	185.057458	138.1
[M+H-H2O]+	129.091560	128.6
[M+HCOO]-	191.092501	151.2
[M+CH3COO]-	205.108151	171.0
[M+Na-2H]-	167.068966	137.3
[M]+	146.09375142	132.7
[M]-	146.09484858	132.7

Literature stripe

literature stripe

Patent stripe

patents stripe