CID 62124

97298-48-1

Structural Information

Molecular Formula

C₂₀H₃₆O₄

SMILES

CCCCCCC(C)OC(=O)C=CC(=O)OC(C)CCCCCC

InChI

InChI=1S/C20H36O4/c1-5-7-9-11-13-17(3)23-19(21)15-16-20(22)24-18(4)14-12-10-8-6-2/h15-18H,5-14H2,1-4H3

InChIKey

GUURYVGBDPXTOK-UHFFFAOYSA-N

Compound name

dioctan-2-yl but-2-enedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 340.26135 Da
Monoisotopic Mass: 6.8
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]+	341.268626	191.8
[M+Na]+	363.250568	193.4
[M-H]-	339.254074	189.9
[M+NH4]+	358.295173	205.3
[M+K]+	379.224508	191.6
[M+H-H2O]+	323.258610	184.9
[M+HCOO]-	385.259551	208.7
[M+CH3COO]-	399.275201	215.6
[M+Na-2H]-	361.236016	186.6
[M]+	340.26080142	199.3
[M]-	340.26189858	199.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe