CID 21872

2-octynoic acid

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

CCCCCC#CC(=O)O

InChI

InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)

InChIKey

BQDKCWCMDBMLEH-UHFFFAOYSA-N

Compound name

oct-2-ynoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 27
References: 620
Patents: 140.08372 Da
Monoisotopic Mass: 2.8
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]+	141.09100	129.9
[M+Na]+	163.07294	138.7
[M-H]-	139.07644	128.4
[M+NH4]+	158.11754	148.9
[M+K]+	179.04688	136.7
[M+H-H2O]+	123.08098	119.7
[M+HCOO]-	185.08192	146.1
[M+CH3COO]-	199.09757	180.6
[M+Na-2H]-	161.05839	133.9
[M]+	140.08317	125.6
[M]-	140.08427	125.6

Literature stripe

literature stripe

Patent stripe

patents stripe