CID 13750674

Diethyl isopropylsuccinate

Structural Information

Molecular Formula

C₁₁H₂₀O₄

SMILES

CCOC(=O)CC(C(C)C)C(=O)OCC

InChI

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

InChIKey

SSQLHHBLAVHVOU-UHFFFAOYSA-N

Compound name

diethyl 2-propan-2-ylbutanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 299
Patents: 216.13615 Da
Monoisotopic Mass: 2.0
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]+	217.14343	151.4
[M+Na]+	239.12537	156.4
[M-H]-	215.12887	151.2
[M+NH4]+	234.16997	169.9
[M+K]+	255.09931	157.5
[M+H-H2O]+	199.13341	146.1
[M+HCOO]-	261.13435	171.1
[M+CH3COO]-	275.15000	190.5
[M+Na-2H]-	237.11082	151.0
[M]+	216.13560	156.3
[M]-	216.13670	156.3

Literature stripe

literature stripe

Patent stripe

patents stripe