CID 6365959

3,7,11-trimethyldodeca-6,10-dien-1-yn-3-yl acetate

Structural Information

Molecular Formula
C17H26O2
SMILES
CC(=CCC/C(=C/CCC(C)(C#C)OC(=O)C)/C)C
InChI
InChI=1S/C17H26O2/c1-7-17(6,19-16(5)18)13-9-12-15(4)11-8-10-14(2)3/h1,10,12H,8-9,11,13H2,2-6H3/b15-12+
InChIKey
HZLKVCNGPBLZPF-NTCAYCPXSA-N
Compound name
[(6E)-3,7,11-trimethyldodeca-6,10-dien-1-yn-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.19327 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.20055 167.3
[M+Na]+ 285.18249 173.6
[M-H]- 261.18599 166.2
[M+NH4]+ 280.22709 182.4
[M+K]+ 301.15643 170.4
[M+H-H2O]+ 245.19053 156.3
[M+HCOO]- 307.19147 179.4
[M+CH3COO]- 321.20712 206.7
[M+Na-2H]- 283.16794 165.6
[M]+ 262.19272 164.7
[M]- 262.19382 164.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.