CID 3085729

1-methyl-1-ethynyldecanyl acetate

Structural Information

Molecular Formula
C15H26O2
SMILES
CCCCCCCCC[C@](C)(C#C)OC(=O)C
InChI
InChI=1S/C15H26O2/c1-5-7-8-9-10-11-12-13-15(4,6-2)17-14(3)16/h2H,5,7-13H2,1,3-4H3/t15-/m0/s1
InChIKey
RPFHIWFUNZNYNJ-HNNXBMFYSA-N
Compound name
[(3R)-3-methyldodec-1-yn-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.19328 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.20056 156.6
[M+Na]+ 261.18250 165.2
[M+NH4]+ 256.22710 159.4
[M+K]+ 277.15644 156.6
[M-H]- 237.18600 147.2
[M+Na-2H]- 259.16795 155.8
[M]+ 238.19273 154.2
[M]- 238.19383 154.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.