CID 1747486

9-undecynoic acid

Structural Information

Molecular Formula

C₁₁H₁₈O₂

SMILES

CC#CCCCCCCCC(=O)O

InChI

InChI=1S/C11H18O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h4-10H2,1H3,(H,12,13)

InChIKey

ZOYDMFOVPQMSPJ-UHFFFAOYSA-N

Compound name

undec-9-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 182.13068 Da
Monoisotopic Mass: 3.3
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	141.5
[M+Na]+	205.119898	149.1
[M-H]-	181.123404	139.5
[M+NH4]+	200.164503	158.9
[M+K]+	221.093838	146.3
[M+H-H2O]+	165.127940	130.7
[M+HCOO]-	227.128881	156.8
[M+CH3COO]-	241.144531	189.3
[M+Na-2H]-	203.105346	144.0
[M]+	182.13013142	138.3
[M]-	182.13122858	138.3

Literature stripe

literature stripe

Patent stripe

patents stripe