CID 3016555

Diisobutyl malonate

Structural Information

Molecular Formula

C₁₁H₂₀O₄

SMILES

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

InChI

InChI=1S/C11H20O4/c1-8(2)6-14-10(12)5-11(13)15-7-9(3)4/h8-9H,5-7H2,1-4H3

InChIKey

SWBJZPDGKVYSLT-UHFFFAOYSA-N

Compound name

bis(2-methylpropyl) propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1487
Patents: 216.13615 Da
Monoisotopic Mass: 2.9
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	151.4
[M+Na]+	239.125368	156.4
[M-H]-	215.128874	151.2
[M+NH4]+	234.169973	169.9
[M+K]+	255.099308	157.5
[M+H-H2O]+	199.133410	146.1
[M+HCOO]-	261.134351	171.1
[M+CH3COO]-	275.150001	190.5
[M+Na-2H]-	237.110816	151.0
[M]+	216.13560142	156.3
[M]-	216.13669858	156.3

Literature stripe

literature stripe

Patent stripe

patents stripe