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]+ 239.200556 158.6
[M+Na]+ 261.182498 165.5
[M-H]- 237.186004 157.6
[M+NH4]+ 256.227103 174.8
[M+K]+ 277.156438 163.1
[M+H-H2O]+ 221.190540 147.6
[M+HCOO]- 283.191481 172.8
[M+CH3COO]- 297.207131 202.8
[M+Na-2H]- 259.167946 160.3
[M]+ 238.19273142 158.1
[M]- 238.19382858 158.1
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.