CID 5282670

6975-97-9

Structural Information

Molecular Formula

C₁₁H₂₀O₂

SMILES

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

InChI

InChI=1S/C11H20O2/c1-4-6-7-10(5-2)8-9(3)11(12)13/h8,10H,4-7H2,1-3H3,(H,12,13)/b9-8+

InChIKey

IELNITCVUCUISP-CMDGGOBGSA-N

Compound name

(E)-4-ethyl-2-methyloct-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 184.14633 Da
Monoisotopic Mass: 3.9
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]+	185.15361	146.6
[M+Na]+	207.13555	151.4
[M-H]-	183.13905	144.9
[M+NH4]+	202.18015	165.8
[M+K]+	223.10949	150.0
[M+H-H2O]+	167.14359	141.8
[M+HCOO]-	229.14453	165.2
[M+CH3COO]-	243.16018	183.6
[M+Na-2H]-	205.12100	146.7
[M]+	184.14578	147.3
[M]-	184.14688	147.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe