CID 5282667

3-methyl-2-nonenoic acid

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CCCCCC/C(=C/C(=O)O)/C

InChI

InChI=1S/C10H18O2/c1-3-4-5-6-7-9(2)8-10(11)12/h8H,3-7H2,1-2H3,(H,11,12)/b9-8+

InChIKey

UOOWECZOWUNYLA-CMDGGOBGSA-N

Compound name

(E)-3-methylnon-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 105
Patents: 170.13068 Da
Monoisotopic Mass: 3.8
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]+	171.13796	141.9
[M+Na]+	193.11990	147.3
[M-H]-	169.12340	140.3
[M+NH4]+	188.16450	161.7
[M+K]+	209.09384	145.7
[M+H-H2O]+	153.12794	137.2
[M+HCOO]-	215.12888	161.8
[M+CH3COO]-	229.14453	179.7
[M+Na-2H]-	191.10535	143.8
[M]+	170.13013	142.9
[M]-	170.13123	142.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe