CID 345865

Nsc403689

Structural Information

Molecular Formula

C₁₁H₁₆O₄

SMILES

C=CCC(CC(CC=C)C(=O)O)C(=O)O

InChI

InChI=1S/C11H16O4/c1-3-5-8(10(12)13)7-9(6-4-2)11(14)15/h3-4,8-9H,1-2,5-7H2,(H,12,13)(H,14,15)

InChIKey

XFTYLUSXIWCIOS-UHFFFAOYSA-N

Compound name

2,4-bis(prop-2-enyl)pentanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 212.10486 Da
Monoisotopic Mass: 1.9
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]+	213.11214	149.3
[M+Na]+	235.09408	153.8
[M-H]-	211.09758	146.2
[M+NH4]+	230.13868	166.1
[M+K]+	251.06802	151.8
[M+H-H2O]+	195.10212	144.4
[M+HCOO]-	257.10306	166.2
[M+CH3COO]-	271.11871	185.0
[M+Na-2H]-	233.07953	147.8
[M]+	212.10431	149.0
[M]-	212.10541	149.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe