CID 6437184

67939-99-5

Structural Information

Molecular Formula

C₁₆H₂₈O₄

SMILES

CCC(CC)COC(=O)/C=C/C(=O)OCC(CC)CC

InChI

InChI=1S/C16H28O4/c1-5-13(6-2)11-19-15(17)9-10-16(18)20-12-14(7-3)8-4/h9-10,13-14H,5-8,11-12H2,1-4H3/b10-9+

InChIKey

JXHKBPVSQSRMKJ-MDZDMXLPSA-N

Compound name

bis(2-ethylbutyl) (E)-but-2-enedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 284.19876 Da
Monoisotopic Mass: 4.3
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]+	285.206036	173.3
[M+Na]+	307.187978	176.6
[M-H]-	283.191484	172.2
[M+NH4]+	302.232583	189.1
[M+K]+	323.161918	175.8
[M+H-H2O]+	267.196020	167.2
[M+HCOO]-	329.196961	191.5
[M+CH3COO]-	343.212611	203.8
[M+Na-2H]-	305.173426	170.3
[M]+	284.19821142	179.3
[M]-	284.19930858	179.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe