CID 12923897

(4e)-2-ethylhex-4-enoic acid

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

CCC(C/C=C/C)C(=O)O

InChI

InChI=1S/C8H14O2/c1-3-5-6-7(4-2)8(9)10/h3,5,7H,4,6H2,1-2H3,(H,9,10)/b5-3+

InChIKey

DVGJCXKMICUSPU-HWKANZROSA-N

Compound name

(E)-2-ethylhex-4-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 88
Patents: 142.09938 Da
Monoisotopic Mass: 2.0
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]+	143.106656	132.5
[M+Na]+	165.088598	138.8
[M-H]-	141.092104	131.3
[M+NH4]+	160.133203	153.5
[M+K]+	181.062538	137.8
[M+H-H2O]+	125.096640	128.2
[M+HCOO]-	187.097581	153.1
[M+CH3COO]-	201.113231	173.7
[M+Na-2H]-	163.074046	135.6
[M]+	142.09883142	132.8
[M]-	142.09992858	132.8

Literature stripe

literature stripe

Patent stripe

patents stripe