CID 5370584

Diisooctyl maleate

Structural Information

Molecular Formula

C₂₀H₃₆O₄

SMILES

CC(C)CCCCCOC(=O)/C=C\C(=O)OCCCCCC(C)C

InChI

InChI=1S/C20H36O4/c1-17(2)11-7-5-9-15-23-19(21)13-14-20(22)24-16-10-6-8-12-18(3)4/h13-14,17-18H,5-12,15-16H2,1-4H3/b14-13-

InChIKey

QIGLLCHDIZAZFE-YPKPFQOOSA-N

Compound name

bis(6-methylheptyl) (Z)-but-2-enedioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 684
Patents: 340.26135 Da
Monoisotopic Mass: 6.5
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]+	341.26863	191.8
[M+Na]+	363.25057	193.4
[M-H]-	339.25407	189.9
[M+NH4]+	358.29517	205.3
[M+K]+	379.22451	191.6
[M+H-H2O]+	323.25861	184.9
[M+HCOO]-	385.25955	208.7
[M+CH3COO]-	399.27520	215.6
[M+Na-2H]-	361.23602	186.6
[M]+	340.26080	199.3
[M]-	340.26190	199.3

Literature stripe

literature stripe

Patent stripe

patents stripe