CID 166192

71850-80-1

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CCCCCCC(=C(C)C(=O)O)CC

InChI

InChI=1S/C12H22O2/c1-4-6-7-8-9-11(5-2)10(3)12(13)14/h4-9H2,1-3H3,(H,13,14)

InChIKey

ZVAYQRYFPRUYPL-UHFFFAOYSA-N

Compound name

3-ethyl-2-methylnon-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1954
Patents: 198.16199 Da
Monoisotopic Mass: 4.6
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]+	199.169266	151.3
[M+Na]+	221.151208	155.6
[M-H]-	197.154714	149.4
[M+NH4]+	216.195813	169.9
[M+K]+	237.125148	154.0
[M+H-H2O]+	181.159250	146.2
[M+HCOO]-	243.160191	169.5
[M+CH3COO]-	257.175841	186.6
[M+Na-2H]-	219.136656	150.9
[M]+	198.16144142	152.4
[M]-	198.16253858	152.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe