CID 2733872

Tert-butyl methyl malonate

Structural Information

Molecular Formula

C₈H₁₄O₄

SMILES

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

InChI

InChI=1S/C8H14O4/c1-8(2,3)12-7(10)5-6(9)11-4/h5H2,1-4H3

InChIKey

XPSYZCWYRWHVCC-UHFFFAOYSA-N

Compound name

3-O-tert-butyl 1-O-methyl propanedioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1154
Patents: 174.0892 Da
Monoisotopic Mass: 1.1
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]+	175.096476	136.3
[M+Na]+	197.078418	143.6
[M-H]-	173.081924	137.0
[M+NH4]+	192.123023	157.0
[M+K]+	213.052358	144.9
[M+H-H2O]+	157.086460	132.2
[M+HCOO]-	219.087401	157.5
[M+CH3COO]-	233.103051	179.3
[M+Na-2H]-	195.063866	141.0
[M]+	174.08865142	140.9
[M]-	174.08974858	140.9

Literature stripe

literature stripe

Patent stripe

patents stripe