CID 24740399

Xylarinic acid b

Structural Information

Molecular Formula

C₁₁H₂₀O₂

SMILES

CCC(C)CC(C)/C=C(\C)/C(=O)O

InChI

InChI=1S/C11H20O2/c1-5-8(2)6-9(3)7-10(4)11(12)13/h7-9H,5-6H2,1-4H3,(H,12,13)/b10-7+

InChIKey

JFYAXXZUKVGZAG-JXMROGBWSA-N

Compound name

(E)-2,4,6-trimethyloct-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 184.14633 Da
Monoisotopic Mass: 3.6
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]+	185.15361	146.3
[M+Na]+	207.13555	150.9
[M-H]-	183.13905	144.8
[M+NH4]+	202.18015	165.5
[M+K]+	223.10949	150.1
[M+H-H2O]+	167.14359	141.7
[M+HCOO]-	229.14453	163.9
[M+CH3COO]-	243.16018	184.6
[M+Na-2H]-	205.12100	145.3
[M]+	184.14578	146.4
[M]-	184.14688	146.4

Literature stripe

literature stripe

Patent stripe

patents stripe