CID 545853

Mono-tert-butyl malonate

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: 2011
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	132.5
[M+Na]+	183.06278	139.6
[M-H]-	159.06628	131.7
[M+NH4]+	178.10738	152.8
[M+K]+	199.03672	140.2
[M+H-H2O]+	143.07082	128.7
[M+HCOO]-	205.07176	152.4
[M+CH3COO]-	219.08741	174.3
[M+Na-2H]-	181.04823	137.0
[M]+	160.07301	134.8
[M]-	160.07411	134.8

Literature stripe

literature stripe

Patent stripe

patents stripe