CID 7325

Cyclethrin

Structural Information

Molecular Formula
C21H28O3
SMILES
CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)C3CCC=C3
InChI
InChI=1S/C21H28O3/c1-12(2)10-15-19(21(15,4)5)20(23)24-17-11-16(22)18(13(17)3)14-8-6-7-9-14/h6,8,10,14-15,17,19H,7,9,11H2,1-5H3
InChIKey
YJXNJQHBVKTWCC-UHFFFAOYSA-N
Compound name
(3-cyclopent-2-en-1-yl-2-methyl-4-oxocyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

5405
Patents

328.20386 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.211136 172.9
[M+Na]+ 351.193078 181.5
[M-H]- 327.196584 183.6
[M+NH4]+ 346.237683 188.2
[M+K]+ 367.167018 177.0
[M+H-H2O]+ 311.201120 169.0
[M+HCOO]- 373.202061 192.4
[M+CH3COO]- 387.217711 213.6
[M+Na-2H]- 349.178526 168.0
[M]+ 328.20331142 177.7
[M]- 328.20440858 177.7
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

patents stripe