CID 13010734

59726-39-5

Structural Information

Molecular Formula

C₁₃H₂₂O₄

SMILES

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

InChI

InChI=1S/C13H22O4/c1-6-9-13(10(4)5,11(14)16-7-2)12(15)17-8-3/h6,10H,1,7-9H2,2-5H3

InChIKey

QGNLWDKSPVNFGI-UHFFFAOYSA-N

Compound name

diethyl 2-propan-2-yl-2-prop-2-enylpropanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 242.15181 Da
Monoisotopic Mass: 3.2
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]+	243.15909	157.4
[M+Na]+	265.14103	162.6
[M-H]-	241.14453	157.2
[M+NH4]+	260.18563	175.1
[M+K]+	281.11497	162.5
[M+H-H2O]+	225.14907	152.5
[M+HCOO]-	287.15001	176.1
[M+CH3COO]-	301.16566	194.9
[M+Na-2H]-	263.12648	158.3
[M]+	242.15126	162.7
[M]-	242.15236	162.7

Literature stripe

literature stripe

Patent stripe

patents stripe