CID 85463

7-dodecyn-1-ol, acetate

Structural Information

Molecular Formula

C₁₄H₂₄O₂

SMILES

CCCCC#CCCCCCCOC(=O)C

InChI

InChI=1S/C14H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-5,8-13H2,1-2H3

InChIKey

MOQHPDPEMFZABV-UHFFFAOYSA-N

Compound name

dodec-7-ynyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 224.17763 Da
Monoisotopic Mass: 4.5
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]+	225.18491	152.2
[M+Na]+	247.16685	159.3
[M-H]-	223.17035	151.1
[M+NH4]+	242.21145	169.0
[M+K]+	263.14079	156.7
[M+H-H2O]+	207.17489	140.8
[M+HCOO]-	269.17583	168.2
[M+CH3COO]-	283.19148	198.6
[M+Na-2H]-	245.15230	154.0
[M]+	224.17708	151.7
[M]-	224.17818	151.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.