CID 6434488

Empenthrin [iso]

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
4
Annotation Hits

7
References

20221
Patents

274.19327 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.200546 160.0
[M+Na]+ 297.182488 173.7
[M-H]- 273.185994 165.2
[M+NH4]+ 292.227093 174.4
[M+K]+ 313.156428 166.5
[M+H-H2O]+ 257.190530 152.5
[M+HCOO]- 319.191471 174.4
[M+CH3COO]- 333.207121 212.2
[M+Na-2H]- 295.167936 159.2
[M]+ 274.19272142 161.9
[M]- 274.19381858 161.9
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