CID 7760

67953-19-9

Structural Information

Molecular Formula

C₁₆H₂₈O₄

SMILES

CC(C)CC(C)OC(=O)C=CC(=O)OC(C)CC(C)C

InChI

InChI=1S/C16H28O4/c1-11(2)9-13(5)19-15(17)7-8-16(18)20-14(6)10-12(3)4/h7-8,11-14H,9-10H2,1-6H3

InChIKey

NZQQFMVULBBDSP-UHFFFAOYSA-N

Compound name

bis(4-methylpentan-2-yl) but-2-enedioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1292
Patents: 284.19876 Da
Monoisotopic Mass: 4.5
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]+	285.20604	172.2
[M+Na]+	307.18798	175.2
[M-H]-	283.19148	171.4
[M+NH4]+	302.23258	187.9
[M+K]+	323.16192	175.4
[M+H-H2O]+	267.19602	166.5
[M+HCOO]-	329.19696	188.5
[M+CH3COO]-	343.21261	205.6
[M+Na-2H]-	305.17343	166.9
[M]+	284.19821	177.0
[M]-	284.19931	177.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe