CID 6434488

Empenthrin

Structural Information

Molecular Formula
C18H26O2
SMILES
CC/C=C(\C)/C(C#C)OC(=O)C1C(C1(C)C)C=C(C)C
InChI
InChI=1S/C18H26O2/c1-8-10-13(5)15(9-2)20-17(19)16-14(11-12(3)4)18(16,6)7/h2,10-11,14-16H,8H2,1,3-7H3/b13-10+
InChIKey
YUGWDVYLFSETPE-JLHYYAGUSA-N
Compound name
[(E)-4-methylhept-4-en-1-yn-3-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

18060
Patents

274.19327 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.20055 159.4
[M+Na]+ 297.18249 169.3
[M+NH4]+ 292.22709 163.7
[M+K]+ 313.15643 161.9
[M-H]- 273.18599 157.6
[M+Na-2H]- 295.16794 162.0
[M]+ 274.19272 160.4
[M]- 274.19382 160.4
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

patents stripe