CID 87537

Ethyl 3-hydroxy-3-methylbutanoate

Structural Information

Molecular Formula

C₇H₁₄O₃

SMILES

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

InChI

InChI=1S/C7H14O3/c1-4-10-6(8)5-7(2,3)9/h9H,4-5H2,1-3H3

InChIKey

HKEDUIGHSRRIKD-UHFFFAOYSA-N

Compound name

ethyl 3-hydroxy-3-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 228
Patents: 146.0943 Da
Monoisotopic Mass: 0.4
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	131.6
[M+Na]+	169.083518	138.6
[M-H]-	145.087024	130.7
[M+NH4]+	164.128123	152.6
[M+K]+	185.057458	138.8
[M+H-H2O]+	129.091560	127.8
[M+HCOO]-	191.092501	152.0
[M+CH3COO]-	205.108151	173.0
[M+Na-2H]-	167.068966	137.2
[M]+	146.09375142	133.8
[M]-	146.09484858	133.8

Literature stripe

literature stripe

Patent stripe

patents stripe