CID 3080890

Butanedioic acid, 2-(2-octen-1-yl)-

Structural Information

Molecular Formula

C₁₂H₂₀O₄

SMILES

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

InChI

InChI=1S/C12H20O4/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14/h6-7,10H,2-5,8-9H2,1H3,(H,13,14)(H,15,16)

InChIKey

QWBQTFQCJMOSPK-UHFFFAOYSA-N

Compound name

2-oct-2-enylbutanedioic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 66
Patents: 228.13615 Da
Monoisotopic Mass: 2.7
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]+	229.14343	156.0
[M+Na]+	251.12537	160.0
[M-H]-	227.12887	152.5
[M+NH4]+	246.16997	172.4
[M+K]+	267.09931	157.9
[M+H-H2O]+	211.13341	150.7
[M+HCOO]-	273.13435	173.3
[M+CH3COO]-	287.15000	187.2
[M+Na-2H]-	249.11082	155.1
[M]+	228.13560	157.3
[M]-	228.13670	157.3

Literature stripe

literature stripe

Patent stripe

patents stripe