CID 118788

3-methylenenonanoic acid

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CCCCCCC(=C)CC(=O)O

InChI

InChI=1S/C10H18O2/c1-3-4-5-6-7-9(2)8-10(11)12/h2-8H2,1H3,(H,11,12)

InChIKey

JDCMTSQEKRMSLM-UHFFFAOYSA-N

Compound name

3-methylidenenonanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
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]+	171.137956	141.7
[M+Na]+	193.119898	147.0
[M-H]-	169.123404	140.0
[M+NH4]+	188.164503	161.4
[M+K]+	209.093838	145.4
[M+H-H2O]+	153.127940	136.9
[M+HCOO]-	215.128881	161.6
[M+CH3COO]-	229.144531	180.4
[M+Na-2H]-	191.105346	143.6
[M]+	170.13013142	142.8
[M]-	170.13122858	142.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe