CID 71758023

4-(acetyloxy)-3,3-dimethylbutanoic acid

Structural Information

Molecular Formula

C₈H₁₄O₄

SMILES

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

InChI

InChI=1S/C8H14O4/c1-6(9)12-5-8(2,3)4-7(10)11/h4-5H2,1-3H3,(H,10,11)

InChIKey

KJGAZHUZJBNGGJ-UHFFFAOYSA-N

Compound name

4-acetyloxy-3,3-dimethylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 174.0892 Da
Monoisotopic Mass: 0.8
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]+	175.09648	137.8
[M+Na]+	197.07842	145.7
[M+NH4]+	192.12302	143.2
[M+K]+	213.05236	143.4
[M-H]-	173.08192	134.2
[M+Na-2H]-	195.06387	138.9
[M]+	174.08865	137.5
[M]-	174.08975	137.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe