CID 68324

Di-tert-butyl malonate

Structural Information

Molecular Formula

C₁₁H₂₀O₄

SMILES

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

InChI

InChI=1S/C11H20O4/c1-10(2,3)14-8(12)7-9(13)15-11(4,5)6/h7H2,1-6H3

InChIKey

CLPHAYNBNTVRDI-UHFFFAOYSA-N

Compound name

ditert-butyl propanedioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 7
References: 3136
Patents: 216.13615 Da
Monoisotopic Mass: 2.1
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]+	217.143426	148.6
[M+Na]+	239.125368	155.2
[M-H]-	215.128874	149.1
[M+NH4]+	234.169973	167.8
[M+K]+	255.099308	156.3
[M+H-H2O]+	199.133410	144.8
[M+HCOO]-	261.134351	167.4
[M+CH3COO]-	275.150001	188.1
[M+Na-2H]-	237.110816	152.9
[M]+	216.13560142	153.9
[M]-	216.13669858	153.9

Literature stripe

literature stripe

Patent stripe

patents stripe