CID 5271574

Dihexyl fumarate

Structural Information

Molecular Formula

C₁₆H₂₈O₄

SMILES

CCCCCCOC(=O)/C=C/C(=O)OCCCCCC

InChI

InChI=1S/C16H28O4/c1-3-5-7-9-13-19-15(17)11-12-16(18)20-14-10-8-6-4-2/h11-12H,3-10,13-14H2,1-2H3/b12-11+

InChIKey

QMCVOSQFZZCSLN-VAWYXSNFSA-N

Compound name

dihexyl (E)-but-2-enedioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 6503
Patents: 284.19876 Da
Monoisotopic Mass: 4.9
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]+	285.20604	173.1
[M+Na]+	307.18798	176.8
[M-H]-	283.19148	171.8
[M+NH4]+	302.23258	189.0
[M+K]+	323.16192	175.0
[M+H-H2O]+	267.19602	166.7
[M+HCOO]-	329.19696	193.3
[M+CH3COO]-	343.21261	202.1
[M+Na-2H]-	305.17343	172.5
[M]+	284.19821	180.4
[M]-	284.19931	180.4

Literature stripe

literature stripe

Patent stripe

patents stripe