CID 519845

Methyl 3-hydroxyhexanoate

Structural Information

Molecular Formula

C₇H₁₄O₃

SMILES

CCCC(CC(=O)OC)O

InChI

InChI=1S/C7H14O3/c1-3-4-6(8)5-7(9)10-2/h6,8H,3-5H2,1-2H3

InChIKey

ACCRBMDJCPPJDX-UHFFFAOYSA-N

Compound name

methyl 3-hydroxyhexanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 548
Patents: 146.0943 Da
Monoisotopic Mass: 0.7
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]+	147.10158	132.4
[M+Na]+	169.08352	138.7
[M-H]-	145.08702	131.3
[M+NH4]+	164.12812	153.2
[M+K]+	185.05746	139.1
[M+H-H2O]+	129.09156	127.9
[M+HCOO]-	191.09250	153.4
[M+CH3COO]-	205.10815	173.6
[M+Na-2H]-	167.06897	136.0
[M]+	146.09375	134.5
[M]-	146.09485	134.5

Literature stripe

literature stripe

Patent stripe

patents stripe