CID 324383

2-undecynoic acid

Structural Information

Molecular Formula

C₁₁H₁₈O₂

SMILES

CCCCCCCCC#CC(=O)O

InChI

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

InChIKey

FSHGKCLIZVPYIQ-UHFFFAOYSA-N

Compound name

undec-2-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 147
Patents: 182.13068 Da
Monoisotopic Mass: 4.5
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]+	183.13796	141.8
[M+Na]+	205.11990	149.5
[M-H]-	181.12340	139.8
[M+NH4]+	200.16450	159.3
[M+K]+	221.09384	146.8
[M+H-H2O]+	165.12794	131.1
[M+HCOO]-	227.12888	157.1
[M+CH3COO]-	241.14453	188.7
[M+Na-2H]-	203.10535	144.4
[M]+	182.13013	138.5
[M]-	182.13123	138.5

Literature stripe

literature stripe

Patent stripe

patents stripe