CID 5312612

9-dodecynoic acid

Structural Information

Molecular Formula

C₁₂H₂₀O₂

SMILES

CCC#CCCCCCCCC(=O)O

InChI

InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2,5-11H2,1H3,(H,13,14)

InChIKey

HYOZJFRCDNPNCU-UHFFFAOYSA-N

Compound name

dodec-9-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 196.14633 Da
Monoisotopic Mass: 3.7
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]+	197.15361	145.7
[M+Na]+	219.13555	153.1
[M-H]-	195.13905	143.6
[M+NH4]+	214.18015	162.7
[M+K]+	235.10949	150.1
[M+H-H2O]+	179.14359	134.8
[M+HCOO]-	241.14453	160.8
[M+CH3COO]-	255.16018	191.4
[M+Na-2H]-	217.12100	147.8
[M]+	196.14578	142.8
[M]-	196.14688	142.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe