CID 324384

Dodec-2-ynoic acid

Structural Information

Molecular Formula

C₁₂H₂₀O₂

SMILES

CCCCCCCCCC#CC(=O)O

InChI

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

InChIKey

YJDGZMNYNLBUNV-UHFFFAOYSA-N

Compound name

dodec-2-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 89
Patents: 196.14633 Da
Monoisotopic Mass: 5.0
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]+	197.153606	145.7
[M+Na]+	219.135548	153.1
[M-H]-	195.139054	143.6
[M+NH4]+	214.180153	162.7
[M+K]+	235.109488	150.1
[M+H-H2O]+	179.143590	134.8
[M+HCOO]-	241.144531	160.8
[M+CH3COO]-	255.160181	191.4
[M+Na-2H]-	217.120996	147.8
[M]+	196.14578142	142.8
[M]-	196.14687858	142.8

Literature stripe

literature stripe

Patent stripe

patents stripe