CID 175664

2-hexyl-4-pentynoic acid

Structural Information

Molecular Formula

C₁₁H₁₈O₂

SMILES

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

InChI

InChI=1S/C11H18O2/c1-3-5-6-7-9-10(8-4-2)11(12)13/h2,10H,3,5-9H2,1H3,(H,12,13)

InChIKey

DUQSBRQHALCSLC-UHFFFAOYSA-N

Compound name

2-prop-2-ynyloctanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 142
Patents: 182.13068 Da
Monoisotopic Mass: 3.4
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]+	183.137956	142.3
[M+Na]+	205.119898	149.7
[M-H]-	181.123404	140.4
[M+NH4]+	200.164503	159.6
[M+K]+	221.093838	147.3
[M+H-H2O]+	165.127940	131.6
[M+HCOO]-	227.128881	156.7
[M+CH3COO]-	241.144531	190.6
[M+Na-2H]-	203.105346	143.7
[M]+	182.13013142	138.6
[M]-	182.13122858	138.6

Literature stripe

literature stripe

Patent stripe

patents stripe