CID 54127227

Dtxsid601031537

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

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

InChI

InChI=1S/C10H18O2/c1-3-5-6-7-8-9(4-2)10(11)12/h8H,3-7H2,1-2H3,(H,11,12)

InChIKey

NRVHYRRHQVWXBI-UHFFFAOYSA-N

Compound name

2-ethyloct-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 81
Patents: 170.13068 Da
Monoisotopic Mass: 3.5
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]+	171.137956	141.9
[M+Na]+	193.119898	147.3
[M-H]-	169.123404	140.3
[M+NH4]+	188.164503	161.7
[M+K]+	209.093838	145.7
[M+H-H2O]+	153.127940	137.2
[M+HCOO]-	215.128881	161.8
[M+CH3COO]-	229.144531	179.7
[M+Na-2H]-	191.105346	143.8
[M]+	170.13013142	142.9
[M]-	170.13122858	142.9

Literature stripe

literature stripe

Patent stripe

patents stripe