CID 637576

Diethyl glutaconate

Structural Information

Molecular Formula

C₉H₁₄O₄

SMILES

CCOC(=O)C/C=C/C(=O)OCC

InChI

InChI=1S/C9H14O4/c1-3-12-8(10)6-5-7-9(11)13-4-2/h5-6H,3-4,7H2,1-2H3/b6-5+

InChIKey

JHCKGVJZNIWNJK-AATRIKPKSA-N

Compound name

diethyl (E)-pent-2-enedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 68
Patents: 186.0892 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]+	187.09648	141.8
[M+Na]+	209.07842	150.4
[M+NH4]+	204.12302	147.4
[M+K]+	225.05236	146.2
[M-H]-	185.08192	139.1
[M+Na-2H]-	207.06387	143.3
[M]+	186.08865	141.8
[M]-	186.08975	141.8

Literature stripe

literature stripe

Patent stripe

patents stripe