CID 103393

6-octen-1-yn-3-ol, 3,7-dimethyl-, 3-propanoate

Structural Information

Molecular Formula
C13H20O2
SMILES
CCC(=O)OC(C)(CCC=C(C)C)C#C
InChI
InChI=1S/C13H20O2/c1-6-12(14)15-13(5,7-2)10-8-9-11(3)4/h2,9H,6,8,10H2,1,3-5H3
InChIKey
VFZVKWGNULCLCW-UHFFFAOYSA-N
Compound name
3,7-dimethyloct-6-en-1-yn-3-yl propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

208.14633 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.15361 151.1
[M+Na]+ 231.13555 158.8
[M-H]- 207.13905 150.5
[M+NH4]+ 226.18015 168.2
[M+K]+ 247.10949 156.7
[M+H-H2O]+ 191.14359 140.5
[M+HCOO]- 253.14453 165.1
[M+CH3COO]- 267.16018 196.7
[M+Na-2H]- 229.12100 152.4
[M]+ 208.14578 148.5
[M]- 208.14688 148.5
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

patents stripe