CID 545853

3-tert-butoxy-3-oxopropanoic acid

Structural Information

Molecular Formula

C₇H₁₂O₄

SMILES

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

InChI

InChI=1S/C7H12O4/c1-7(2,3)11-6(10)4-5(8)9/h4H2,1-3H3,(H,8,9)

InChIKey

NGGGZUAEOKRHMA-UHFFFAOYSA-N

Compound name

3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1390
Patents: 160.07356 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]+	161.08084	133.6
[M+Na]+	183.06278	141.7
[M+NH4]+	178.10738	139.2
[M+K]+	199.03672	139.7
[M-H]-	159.06628	130.0
[M+Na-2H]-	181.04823	135.0
[M]+	160.07301	133.3
[M]-	160.07411	133.3

Literature stripe

literature stripe

Patent stripe

patents stripe