CID 31039

10-undecynoic acid

Structural Information

Molecular Formula

C₁₁H₁₈O₂

SMILES

C#CCCCCCCCCC(=O)O

InChI

InChI=1S/C11H18O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h1H,3-10H2,(H,12,13)

InChIKey

OAOUTNMJEFWJPO-UHFFFAOYSA-N

Compound name

undec-10-ynoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 22
References: 591
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]+	183.13796	141.1
[M+Na]+	205.11990	148.7
[M-H]-	181.12340	139.1
[M+NH4]+	200.16450	158.4
[M+K]+	221.09384	145.9
[M+H-H2O]+	165.12794	130.3
[M+HCOO]-	227.12888	156.4
[M+CH3COO]-	241.14453	189.9
[M+Na-2H]-	203.10535	143.7
[M]+	182.13013	138.0
[M]-	182.13123	138.0

Literature stripe

literature stripe

Patent stripe

patents stripe