CID 638144

Diethyl fumarate

Structural Information

Molecular Formula

C₈H₁₂O₄

SMILES

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

InChI

InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5+

InChIKey

IEPRKVQEAMIZSS-AATRIKPKSA-N

Compound name

diethyl (E)-but-2-enedioate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 937
References: 71108
Patents: 172.07356 Da
Monoisotopic Mass: 0.9
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]+	173.080836	135.9
[M+Na]+	195.062778	142.9
[M-H]-	171.066284	136.1
[M+NH4]+	190.107383	156.3
[M+K]+	211.036718	143.2
[M+H-H2O]+	155.070820	131.0
[M+HCOO]-	217.071761	158.7
[M+CH3COO]-	231.087411	178.1
[M+Na-2H]-	193.048226	139.6
[M]+	172.07301142	140.2
[M]-	172.07410858	140.2

Literature stripe

literature stripe

Patent stripe

patents stripe